REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jvg_1_A DATA FIRST_RESID 2 DATA SEQUENCE NINDLKLTLS KAGQEHLLRF WNELEEAQQV ELYAELQAMN FEELNFFFQK DATA SEQUENCE AIEGFXXXXX XXXXDARMEP VPREVLGSAT RDQDQLQAWE SEGLFQISQN DATA SEQUENCE KVAVLLLAGG QGTRLGVAYP KGMYDVGLPS RKTLFQIQAE RILKLQQVAE DATA SEQUENCE KYYGNKCIIP WYIMTSGRTM ESTKEFFTKH KYFGLKKENV IFFQQGMLPA DATA SEQUENCE MSFDGKIILE EKNKVSMAPD GNGGLYRALA AQNIVEDMEQ RGIWSIHVYC DATA SEQUENCE VDNILVKVAD PRFIGFCIQK GADCGAKVVE KTNPTEPVGV VCRVDGVYQV DATA SEQUENCE VEYSEISLAT AQKRSSDGRL LFNAGNIANH FFTVPFLRDV VNVYEPQLQH DATA SEQUENCE HVAQKKIPYV DTQGQLIKPD KPNGIKMEKF VFDIFQFAKK FVVYEVLRED DATA SEQUENCE EFSPLKNADS QNGKDNPTTA RHALMSLHHC WVLNAGGHFI DENGSRLPAI DATA SEQUENCE PRSXXXXXXX XXXXXXXXXX XXXXXVPIQC EISPLISYAG EGLESYVADK DATA SEQUENCE EFHAPLIIDE NGVHEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.597 175.510 0.144 0.000 1.280 2 N CA 0.000 53.106 53.050 0.094 0.000 0.885 2 N CB 0.000 38.535 38.487 0.080 0.000 1.341 3 I N 0.999 121.620 120.570 0.086 0.000 2.676 3 I HA 0.015 4.239 4.170 0.091 0.000 0.259 3 I C 1.340 177.389 176.117 -0.113 0.000 1.194 3 I CA 1.223 62.523 61.300 0.001 0.000 1.473 3 I CB -0.122 37.784 38.000 -0.157 0.000 1.096 3 I HN 0.320 nan 8.210 nan 0.000 0.443 4 N N 0.844 119.502 118.700 -0.069 0.000 2.216 4 N HA -0.142 4.652 4.740 0.091 0.000 0.183 4 N C 1.264 176.725 175.510 -0.082 0.000 1.017 4 N CA 1.496 54.496 53.050 -0.082 0.000 0.861 4 N CB -0.210 38.246 38.487 -0.051 0.000 0.986 4 N HN 0.401 nan 8.380 nan 0.000 0.428 5 D N 1.142 121.510 120.400 -0.054 0.000 2.097 5 D HA -0.096 4.598 4.640 0.091 0.000 0.197 5 D C 2.076 178.319 176.300 -0.095 0.000 0.984 5 D CA 0.319 54.285 54.000 -0.057 0.000 0.826 5 D CB -0.491 40.294 40.800 -0.025 0.000 0.973 5 D HN 0.078 nan 8.370 nan 0.000 0.460 6 L N 1.348 122.504 121.223 -0.112 0.000 2.042 6 L HA -0.181 4.213 4.340 0.091 0.000 0.210 6 L C 2.069 178.800 176.870 -0.231 0.000 1.076 6 L CA 1.839 56.568 54.840 -0.185 0.000 0.749 6 L CB -0.476 41.433 42.059 -0.250 0.000 0.893 6 L HN -0.095 nan 8.230 nan 0.000 0.432 7 K N -1.047 119.218 120.400 -0.225 0.000 2.032 7 K HA -0.238 4.136 4.320 0.091 0.000 0.209 7 K C 2.170 178.651 176.600 -0.198 0.000 1.048 7 K CA 1.941 58.087 56.287 -0.235 0.000 0.927 7 K CB -0.352 32.019 32.500 -0.216 0.000 0.712 7 K HN 0.304 nan 8.250 nan 0.000 0.441 8 L N 1.107 122.238 121.223 -0.153 0.000 2.017 8 L HA -0.161 4.233 4.340 0.091 0.000 0.208 8 L C 2.082 178.868 176.870 -0.140 0.000 1.073 8 L CA 2.003 56.768 54.840 -0.124 0.000 0.745 8 L CB -0.785 41.220 42.059 -0.090 0.000 0.894 8 L HN 0.221 nan 8.230 nan 0.000 0.432 9 T N -0.213 114.250 114.554 -0.152 0.000 2.720 9 T HA -0.206 4.198 4.350 0.091 0.000 0.268 9 T C 1.958 176.497 174.700 -0.268 0.000 1.037 9 T CA 1.886 63.891 62.100 -0.157 0.000 1.144 9 T CB -0.359 68.435 68.868 -0.123 0.000 0.864 9 T HN 0.274 nan 8.240 nan 0.000 0.444 10 L N 0.534 121.519 121.223 -0.397 0.000 2.056 10 L HA -0.082 4.313 4.340 0.091 0.000 0.207 10 L C 2.905 179.568 176.870 -0.344 0.000 1.078 10 L CA 1.071 55.572 54.840 -0.565 0.000 0.749 10 L CB -0.559 41.155 42.059 -0.575 0.000 0.901 10 L HN 0.271 nan 8.230 nan 0.000 0.433 11 S N -0.185 115.371 115.700 -0.239 0.000 2.368 11 S HA -0.164 4.360 4.470 0.091 0.000 0.224 11 S C 1.956 176.485 174.600 -0.119 0.000 1.029 11 S CA 1.212 59.318 58.200 -0.157 0.000 0.988 11 S CB -0.009 63.114 63.200 -0.128 0.000 0.838 11 S HN 0.302 nan 8.310 nan 0.000 0.462 12 K N 0.666 120.997 120.400 -0.115 0.000 2.209 12 K HA 0.046 4.420 4.320 0.091 0.000 0.204 12 K C 1.783 178.343 176.600 -0.066 0.000 1.048 12 K CA 1.043 57.283 56.287 -0.078 0.000 0.940 12 K CB -0.186 32.274 32.500 -0.066 0.000 0.729 12 K HN 0.405 nan 8.250 nan 0.000 0.451 13 A N 0.449 123.212 122.820 -0.095 0.000 2.275 13 A HA 0.245 4.619 4.320 0.091 0.000 0.212 13 A C 1.152 178.702 177.584 -0.057 0.000 1.201 13 A CA 0.554 52.557 52.037 -0.057 0.000 0.843 13 A CB -0.119 18.852 19.000 -0.048 0.000 0.873 13 A HN 0.350 nan 8.150 nan 0.000 0.492 14 G N -1.197 107.560 108.800 -0.072 0.000 2.198 14 G HA2 -0.242 3.772 3.960 0.091 0.000 0.257 14 G HA3 -0.242 3.772 3.960 0.091 0.000 0.257 14 G C 0.295 175.190 174.900 -0.008 0.000 1.042 14 G CA 0.677 45.751 45.100 -0.044 0.000 0.791 14 G HN 0.426 nan 8.290 nan 0.000 0.502 15 Q N -0.522 119.220 119.800 -0.097 0.000 2.112 15 Q HA 0.277 4.671 4.340 0.091 0.000 0.222 15 Q C 1.873 177.642 176.000 -0.385 0.000 0.798 15 Q CA 0.796 56.495 55.803 -0.174 0.000 1.060 15 Q CB 0.233 28.786 28.738 -0.309 0.000 1.184 15 Q HN 0.823 nan 8.270 nan 0.000 0.475 16 E N -0.584 119.488 120.200 -0.213 0.000 2.265 16 E HA -0.257 4.147 4.350 0.091 0.000 0.196 16 E C 1.172 177.635 176.600 -0.229 0.000 0.996 16 E CA 1.419 57.682 56.400 -0.228 0.000 0.832 16 E CB -0.324 29.291 29.700 -0.142 0.000 0.756 16 E HN 0.544 nan 8.360 nan 0.000 0.491 17 H N 1.231 120.223 119.070 -0.131 0.000 2.518 17 H HA -0.022 4.588 4.556 0.090 0.000 0.289 17 H C 1.840 177.114 175.328 -0.089 0.000 1.051 17 H CA 0.820 56.796 56.048 -0.120 0.000 1.280 17 H CB -0.436 29.266 29.762 -0.100 0.000 1.380 17 H HN 0.274 nan 8.280 nan 0.000 0.566 18 L N 0.573 121.396 121.223 -0.666 0.000 2.362 18 L HA -0.050 4.344 4.340 0.091 0.000 0.219 18 L C 1.844 178.664 176.870 -0.084 0.000 1.134 18 L CA 0.605 55.258 54.840 -0.311 0.000 0.807 18 L CB -0.112 41.774 42.059 -0.288 0.000 0.927 18 L HN 0.227 nan 8.230 nan 0.000 0.447 19 L N -0.863 120.289 121.223 -0.119 0.000 2.700 19 L HA 0.110 4.504 4.340 0.091 0.000 0.234 19 L C 2.215 179.093 176.870 0.014 0.000 1.156 19 L CA -0.112 54.728 54.840 0.000 0.000 0.946 19 L CB -0.157 41.818 42.059 -0.141 0.000 1.216 19 L HN 0.164 nan 8.230 nan 0.000 0.493 20 R N 1.011 121.432 120.500 -0.132 0.000 2.139 20 R HA -0.172 4.222 4.340 0.091 0.000 0.243 20 R C 1.143 177.211 176.300 -0.387 0.000 1.145 20 R CA 1.952 57.852 56.100 -0.333 0.000 0.976 20 R CB -0.050 29.898 30.300 -0.588 0.000 0.866 20 R HN 0.286 nan 8.270 nan 0.000 0.449 21 F N -1.357 118.672 119.950 0.132 0.000 2.639 21 F HA 0.103 4.685 4.527 0.093 0.000 0.302 21 F C 1.563 177.445 175.800 0.137 0.000 1.097 21 F CA -0.853 57.212 58.000 0.109 0.000 1.294 21 F CB -0.144 38.899 39.000 0.072 0.000 1.027 21 F HN 0.131 nan 8.300 nan 0.000 0.550 22 W N 2.253 123.620 121.300 0.112 0.000 2.305 22 W HA -0.286 4.429 4.660 0.091 0.000 0.308 22 W C 0.954 177.516 176.519 0.072 0.000 1.226 22 W CA 1.823 59.218 57.345 0.083 0.000 1.253 22 W CB -0.236 29.248 29.460 0.040 0.000 1.146 22 W HN 0.015 nan 8.180 nan 0.000 0.507 23 N N 0.879 119.687 118.700 0.181 0.000 2.501 23 N HA -0.065 4.729 4.740 0.091 0.000 0.195 23 N C 0.428 175.949 175.510 0.018 0.000 1.213 23 N CA 1.001 54.091 53.050 0.066 0.000 0.864 23 N CB -0.122 38.437 38.487 0.119 0.000 0.999 23 N HN 0.499 nan 8.380 nan 0.000 0.454 24 E N -0.460 119.754 120.200 0.024 0.000 2.601 24 E HA 0.223 4.627 4.350 0.091 0.000 0.219 24 E C -0.154 176.417 176.600 -0.048 0.000 0.964 24 E CA -0.079 56.332 56.400 0.018 0.000 1.050 24 E CB 0.897 30.654 29.700 0.096 0.000 1.068 24 E HN 0.169 nan 8.360 nan 0.000 0.496 25 L N 1.870 123.017 121.223 -0.127 0.000 2.343 25 L HA 0.324 4.718 4.340 0.091 0.000 0.275 25 L C 0.504 177.242 176.870 -0.220 0.000 1.056 25 L CA -0.666 54.068 54.840 -0.177 0.000 0.804 25 L CB 1.174 43.090 42.059 -0.240 0.000 1.203 25 L HN -0.018 nan 8.230 nan 0.000 0.440 26 E N 1.257 121.360 120.200 -0.162 0.000 2.392 26 E HA -0.042 4.363 4.350 0.091 0.000 0.256 26 E C 0.630 177.118 176.600 -0.186 0.000 1.145 26 E CA -0.319 55.995 56.400 -0.143 0.000 0.929 26 E CB 0.920 30.562 29.700 -0.095 0.000 0.998 26 E HN 0.604 nan 8.360 nan 0.000 0.442 27 E N 1.539 121.648 120.200 -0.152 0.000 2.114 27 E HA -0.301 4.103 4.350 0.091 0.000 0.199 27 E C 1.686 178.213 176.600 -0.122 0.000 1.008 27 E CA 1.651 57.964 56.400 -0.145 0.000 0.810 27 E CB -0.035 29.611 29.700 -0.090 0.000 0.739 27 E HN 0.585 nan 8.360 nan 0.000 0.456 28 A N 0.815 123.581 122.820 -0.090 0.000 1.929 28 A HA -0.179 4.196 4.320 0.091 0.000 0.216 28 A C 2.089 179.638 177.584 -0.058 0.000 1.176 28 A CA 1.409 53.411 52.037 -0.059 0.000 0.628 28 A CB -0.358 18.616 19.000 -0.043 0.000 0.816 28 A HN 0.383 nan 8.150 nan 0.000 0.444 29 Q N -0.205 119.542 119.800 -0.088 0.000 2.172 29 Q HA -0.203 4.191 4.340 0.091 0.000 0.200 29 Q C 2.139 178.090 176.000 -0.080 0.000 0.964 29 Q CA 1.400 57.160 55.803 -0.072 0.000 0.855 29 Q CB -0.274 28.412 28.738 -0.086 0.000 0.918 29 Q HN 0.966 nan 8.270 nan 0.000 0.444 30 Q N 0.252 119.926 119.800 -0.210 0.000 2.297 30 Q HA -0.029 4.365 4.340 0.091 0.000 0.204 30 Q C 1.991 178.027 176.000 0.060 0.000 0.962 30 Q CA 1.102 56.714 55.803 -0.318 0.000 0.879 30 Q CB -0.255 27.815 28.738 -1.114 0.000 0.947 30 Q HN 0.161 nan 8.270 nan 0.000 0.462 31 V N 1.145 121.081 119.914 0.037 0.000 2.719 31 V HA -0.180 3.994 4.120 0.091 0.000 0.252 31 V C 1.666 177.864 176.094 0.174 0.000 1.065 31 V CA 1.614 63.981 62.300 0.113 0.000 1.086 31 V CB -0.021 31.821 31.823 0.033 0.000 0.700 31 V HN 0.362 nan 8.190 nan 0.000 0.467 32 E N -0.146 120.125 120.200 0.119 0.000 2.046 32 E HA -0.185 4.219 4.350 0.091 0.000 0.190 32 E C 2.066 178.764 176.600 0.163 0.000 0.982 32 E CA 1.407 57.877 56.400 0.116 0.000 0.800 32 E CB -0.223 29.518 29.700 0.068 0.000 0.756 32 E HN 0.499 nan 8.360 nan 0.000 0.449 33 L N 0.514 121.855 121.223 0.197 0.000 2.046 33 L HA -0.185 4.210 4.340 0.091 0.000 0.208 33 L C 2.232 179.280 176.870 0.297 0.000 1.077 33 L CA 1.650 56.635 54.840 0.242 0.000 0.747 33 L CB -0.619 41.621 42.059 0.302 0.000 0.896 33 L HN 0.118 nan 8.230 nan 0.000 0.432 34 Y N 0.070 120.529 120.300 0.265 0.000 2.145 34 Y HA -0.242 4.362 4.550 0.090 0.000 0.286 34 Y C 2.383 178.363 175.900 0.133 0.000 1.145 34 Y CA 2.077 60.306 58.100 0.216 0.000 1.148 34 Y CB -0.469 38.149 38.460 0.264 0.000 0.981 34 Y HN 0.261 nan 8.280 nan 0.000 0.507 35 A N 0.041 123.047 122.820 0.310 0.000 1.873 35 A HA -0.225 4.150 4.320 0.091 0.000 0.215 35 A C 2.227 179.857 177.584 0.076 0.000 1.186 35 A CA 1.772 53.917 52.037 0.179 0.000 0.616 35 A CB -0.979 18.124 19.000 0.172 0.000 0.823 35 A HN 0.637 nan 8.150 nan 0.000 0.442 36 E N -0.080 120.173 120.200 0.089 0.000 2.085 36 E HA -0.191 4.213 4.350 0.091 0.000 0.194 36 E C 1.919 178.539 176.600 0.034 0.000 0.994 36 E CA 1.334 57.768 56.400 0.057 0.000 0.801 36 E CB -0.226 29.518 29.700 0.074 0.000 0.743 36 E HN 0.629 nan 8.360 nan 0.000 0.453 37 L N 0.446 121.704 121.223 0.058 0.000 2.093 37 L HA -0.153 4.242 4.340 0.091 0.000 0.208 37 L C 2.866 179.765 176.870 0.048 0.000 1.085 37 L CA 1.071 55.982 54.840 0.118 0.000 0.755 37 L CB -0.431 41.704 42.059 0.127 0.000 0.904 37 L HN 0.280 nan 8.230 nan 0.000 0.435 38 Q N 0.342 120.090 119.800 -0.087 0.000 2.170 38 Q HA -0.157 4.238 4.340 0.091 0.000 0.203 38 Q C 1.779 177.738 176.000 -0.069 0.000 0.976 38 Q CA 1.401 57.130 55.803 -0.123 0.000 0.858 38 Q CB 0.039 28.655 28.738 -0.204 0.000 0.907 38 Q HN 0.518 nan 8.270 nan 0.000 0.433 39 A N -0.077 122.706 122.820 -0.061 0.000 2.327 39 A HA 0.229 4.603 4.320 0.091 0.000 0.228 39 A C 0.176 177.680 177.584 -0.133 0.000 1.275 39 A CA -0.062 51.935 52.037 -0.066 0.000 0.875 39 A CB -0.065 18.918 19.000 -0.028 0.000 0.925 39 A HN 0.257 nan 8.150 nan 0.000 0.493 40 M N 0.164 119.613 119.600 -0.251 0.000 2.456 40 M HA 0.286 4.820 4.480 0.091 0.000 0.324 40 M C -0.302 175.644 176.300 -0.590 0.000 1.124 40 M CA -0.588 54.418 55.300 -0.490 0.000 0.959 40 M CB 1.672 33.779 32.600 -0.822 0.000 1.692 40 M HN 0.178 nan 8.290 nan 0.000 0.444 41 N N 2.312 120.736 118.700 -0.461 0.000 2.817 41 N HA 0.220 5.014 4.740 0.091 0.000 0.234 41 N C -0.176 175.145 175.510 -0.316 0.000 1.066 41 N CA -0.065 52.809 53.050 -0.294 0.000 0.926 41 N CB 0.275 38.662 38.487 -0.167 0.000 1.176 41 N HN 0.546 nan 8.380 nan 0.000 0.506 42 F N 1.138 121.053 119.950 -0.058 0.000 2.216 42 F HA -0.090 4.492 4.527 0.090 0.000 0.300 42 F C 2.274 178.042 175.800 -0.054 0.000 1.085 42 F CA 0.880 58.847 58.000 -0.054 0.000 1.326 42 F CB 0.111 39.074 39.000 -0.062 0.000 1.027 42 F HN 0.473 nan 8.300 nan 0.000 0.497 43 E N 0.394 120.651 120.200 0.095 0.000 2.031 43 E HA -0.274 4.130 4.350 0.091 0.000 0.193 43 E C 2.229 178.807 176.600 -0.036 0.000 0.994 43 E CA 1.413 57.829 56.400 0.027 0.000 0.800 43 E CB -0.131 29.562 29.700 -0.011 0.000 0.752 43 E HN 0.510 nan 8.360 nan 0.000 0.447 44 E N 0.310 120.425 120.200 -0.141 0.000 2.077 44 E HA -0.203 4.201 4.350 0.091 0.000 0.193 44 E C 2.228 178.576 176.600 -0.419 0.000 0.989 44 E CA 0.907 57.102 56.400 -0.341 0.000 0.800 44 E CB -0.063 29.385 29.700 -0.419 0.000 0.746 44 E HN 0.243 nan 8.360 nan 0.000 0.452 45 L N 0.976 122.084 121.223 -0.192 0.000 2.042 45 L HA -0.226 4.169 4.340 0.091 0.000 0.210 45 L C 2.376 179.309 176.870 0.105 0.000 1.076 45 L CA 1.040 55.878 54.840 -0.004 0.000 0.749 45 L CB -0.583 41.489 42.059 0.022 0.000 0.893 45 L HN 0.200 nan 8.230 nan 0.000 0.432 46 N N -0.068 118.695 118.700 0.105 0.000 2.084 46 N HA -0.223 4.572 4.740 0.091 0.000 0.190 46 N C 1.720 177.359 175.510 0.215 0.000 1.030 46 N CA 1.327 54.480 53.050 0.172 0.000 0.849 46 N CB -0.498 38.067 38.487 0.130 0.000 1.012 46 N HN 0.206 nan 8.380 nan 0.000 0.423 47 F N 1.314 121.262 119.950 -0.003 0.000 2.095 47 F HA -0.182 4.399 4.527 0.091 0.000 0.298 47 F C 1.923 177.801 175.800 0.129 0.000 1.104 47 F CA 1.228 59.229 58.000 0.001 0.000 1.232 47 F CB -0.472 38.457 39.000 -0.118 0.000 0.987 47 F HN -0.127 nan 8.300 nan 0.000 0.475 48 F N -0.391 119.528 119.950 -0.052 0.000 2.134 48 F HA -0.165 4.416 4.527 0.091 0.000 0.299 48 F C 2.373 178.064 175.800 -0.182 0.000 1.097 48 F CA 1.136 59.035 58.000 -0.169 0.000 1.264 48 F CB -1.794 37.154 39.000 -0.087 0.000 1.001 48 F HN 0.122 nan 8.300 nan 0.000 0.479 49 F N 1.124 121.099 119.950 0.040 0.000 2.134 49 F HA -0.219 4.362 4.527 0.090 0.000 0.299 49 F C 2.370 178.133 175.800 -0.062 0.000 1.097 49 F CA 1.642 59.630 58.000 -0.021 0.000 1.264 49 F CB -0.674 38.323 39.000 -0.005 0.000 1.001 49 F HN -0.004 nan 8.300 nan 0.000 0.479 50 Q N 0.190 119.936 119.800 -0.090 0.000 2.030 50 Q HA -0.228 4.167 4.340 0.091 0.000 0.204 50 Q C 2.169 178.001 176.000 -0.279 0.000 0.986 50 Q CA 1.789 57.489 55.803 -0.172 0.000 0.843 50 Q CB -0.277 28.445 28.738 -0.026 0.000 0.904 50 Q HN 0.255 nan 8.270 nan 0.000 0.420 51 K N 0.422 120.632 120.400 -0.316 0.000 2.097 51 K HA -0.100 4.274 4.320 0.091 0.000 0.206 51 K C 1.996 178.470 176.600 -0.210 0.000 1.049 51 K CA 1.314 57.441 56.287 -0.266 0.000 0.933 51 K CB -0.488 31.820 32.500 -0.320 0.000 0.717 51 K HN 0.221 nan 8.250 nan 0.000 0.442 52 A N 1.236 123.906 122.820 -0.250 0.000 1.855 52 A HA -0.118 4.257 4.320 0.091 0.000 0.215 52 A C 2.243 179.699 177.584 -0.212 0.000 1.191 52 A CA 1.133 53.056 52.037 -0.191 0.000 0.613 52 A CB -0.547 18.333 19.000 -0.199 0.000 0.829 52 A HN 0.187 nan 8.150 nan 0.000 0.442 53 I N 0.438 120.658 120.570 -0.583 0.000 2.361 53 I HA -0.208 4.016 4.170 0.091 0.000 0.251 53 I C 2.145 178.002 176.117 -0.433 0.000 1.133 53 I CA 1.611 62.464 61.300 -0.744 0.000 1.413 53 I CB -0.335 37.060 38.000 -1.008 0.000 1.073 53 I HN 0.449 nan 8.210 nan 0.000 0.424 54 E N -0.085 119.973 120.200 -0.236 0.000 2.150 54 E HA -0.103 4.302 4.350 0.091 0.000 0.193 54 E C 1.661 178.294 176.600 0.054 0.000 0.985 54 E CA 0.858 57.203 56.400 -0.090 0.000 0.814 54 E CB -0.455 29.194 29.700 -0.086 0.000 0.752 54 E HN 0.579 nan 8.360 nan 0.000 0.466 55 G N 0.622 109.493 108.800 0.118 0.000 3.324 55 G HA2 0.060 4.075 3.960 0.091 0.000 0.232 55 G HA3 0.060 4.075 3.960 0.091 0.000 0.232 55 G C -0.306 174.761 174.900 0.279 0.000 1.213 55 G CA 0.106 45.291 45.100 0.141 0.000 1.637 55 G HN -0.014 nan 8.290 nan 0.000 0.572 67 A N 0.660 123.458 122.820 -0.037 0.000 4.287 67 A HA -0.264 4.110 4.320 0.091 0.000 0.258 67 A C 1.291 178.880 177.584 0.007 0.000 0.811 67 A CA 1.896 53.931 52.037 -0.003 0.000 1.245 67 A CB -1.050 17.947 19.000 -0.005 0.000 1.055 67 A HN 0.488 nan 8.150 nan 0.000 0.763 68 R N -0.881 119.612 120.500 -0.011 0.000 2.362 68 R HA 0.380 4.774 4.340 0.091 0.000 0.227 68 R C 0.698 177.002 176.300 0.007 0.000 0.905 68 R CA 0.421 56.519 56.100 -0.004 0.000 1.067 68 R CB -0.326 29.961 30.300 -0.021 0.000 1.078 68 R HN 0.749 nan 8.270 nan 0.000 0.516 69 M N 0.703 120.302 119.600 -0.001 0.000 2.248 69 M HA 0.065 4.599 4.480 0.091 0.000 0.337 69 M C 0.191 176.638 176.300 0.245 0.000 1.121 69 M CA 1.091 56.404 55.300 0.022 0.000 1.155 69 M CB 0.580 33.022 32.600 -0.263 0.000 1.514 69 M HN -0.121 nan 8.290 nan 0.000 0.452 70 E N 2.152 122.534 120.200 0.302 0.000 2.343 70 E HA 0.455 4.860 4.350 0.091 0.000 0.278 70 E C -2.603 174.172 176.600 0.292 0.000 0.910 70 E CA -2.014 54.547 56.400 0.269 0.000 0.757 70 E CB 2.428 32.186 29.700 0.097 0.000 1.218 70 E HN 0.235 nan 8.360 nan 0.000 0.435 71 P HA 0.019 nan 4.420 nan 0.000 0.272 71 P C -0.734 176.646 177.300 0.133 0.000 1.240 71 P CA -0.419 62.718 63.100 0.061 0.000 0.791 71 P CB 0.443 32.077 31.700 -0.110 0.000 0.978 72 V N -0.901 119.130 119.914 0.195 0.000 2.775 72 V HA 0.375 4.550 4.120 0.091 0.000 0.299 72 V C -2.018 174.191 176.094 0.191 0.000 1.062 72 V CA -1.822 60.656 62.300 0.297 0.000 1.063 72 V CB -0.360 31.687 31.823 0.374 0.000 0.994 72 V HN 0.464 nan 8.190 nan 0.000 0.483 73 P HA 0.270 nan 4.420 nan 0.000 0.271 73 P C 0.792 178.157 177.300 0.108 0.000 1.216 73 P CA 0.156 63.335 63.100 0.131 0.000 0.776 73 P CB 0.928 32.712 31.700 0.139 0.000 0.881 74 R N 2.906 123.449 120.500 0.072 0.000 2.170 74 R HA -0.201 4.193 4.340 0.091 0.000 0.242 74 R C 1.733 178.076 176.300 0.072 0.000 1.145 74 R CA 2.100 58.237 56.100 0.062 0.000 0.984 74 R CB -1.805 28.523 30.300 0.046 0.000 0.869 74 R HN 0.551 nan 8.270 nan 0.000 0.455 75 E N 0.173 120.417 120.200 0.074 0.000 2.333 75 E HA -0.080 4.325 4.350 0.091 0.000 0.198 75 E C 1.861 178.495 176.600 0.057 0.000 1.007 75 E CA 1.462 57.902 56.400 0.067 0.000 0.845 75 E CB 0.157 29.895 29.700 0.063 0.000 0.766 75 E HN 0.648 nan 8.360 nan 0.000 0.507 76 V N -2.353 117.595 119.914 0.056 0.000 3.528 76 V HA 0.318 4.492 4.120 0.091 0.000 0.294 76 V C 0.439 176.548 176.094 0.025 0.000 1.404 76 V CA -0.426 61.870 62.300 -0.005 0.000 1.065 76 V CB -0.133 31.639 31.823 -0.085 0.000 0.904 76 V HN 0.076 nan 8.190 nan 0.000 0.435 77 L N 2.314 123.579 121.223 0.069 0.000 2.287 77 L HA 0.909 5.304 4.340 0.091 0.000 0.287 77 L C 0.441 177.366 176.870 0.092 0.000 1.022 77 L CA -0.039 54.836 54.840 0.058 0.000 0.814 77 L CB 0.995 43.067 42.059 0.021 0.000 1.217 77 L HN 0.263 nan 8.230 nan 0.000 0.420 78 G N 2.055 110.872 108.800 0.028 0.000 2.417 78 G HA2 0.540 4.554 3.960 0.091 0.000 0.334 78 G HA3 0.540 4.554 3.960 0.091 0.000 0.334 78 G C -1.412 173.328 174.900 -0.267 0.000 1.150 78 G CA -0.452 44.618 45.100 -0.049 0.000 0.923 78 G HN 0.529 nan 8.290 nan 0.000 0.485 79 S N -0.243 115.375 115.700 -0.137 0.000 2.557 79 S HA 0.542 5.066 4.470 0.091 0.000 0.291 79 S C 1.113 175.619 174.600 -0.157 0.000 1.116 79 S CA 0.208 58.260 58.200 -0.247 0.000 0.992 79 S CB 1.533 64.664 63.200 -0.116 0.000 1.028 79 S HN 1.197 nan 8.310 nan 0.000 0.484 80 A N 3.466 126.078 122.820 -0.346 0.000 2.019 80 A HA -0.001 4.373 4.320 0.091 0.000 0.219 80 A C 1.952 179.523 177.584 -0.022 0.000 1.164 80 A CA 2.239 54.210 52.037 -0.110 0.000 0.644 80 A CB -1.130 17.767 19.000 -0.173 0.000 0.805 80 A HN 0.958 nan 8.150 nan 0.000 0.449 81 T N -2.367 112.152 114.554 -0.059 0.000 2.866 81 T HA 0.027 4.432 4.350 0.091 0.000 0.250 81 T C 2.009 176.702 174.700 -0.012 0.000 1.033 81 T CA 0.745 62.829 62.100 -0.026 0.000 1.145 81 T CB -0.265 68.582 68.868 -0.035 0.000 0.866 81 T HN 0.418 nan 8.240 nan 0.000 0.434 82 R N 1.572 122.063 120.500 -0.015 0.000 2.120 82 R HA -0.004 4.391 4.340 0.091 0.000 0.234 82 R C 0.573 176.886 176.300 0.022 0.000 1.123 82 R CA 1.349 57.451 56.100 0.003 0.000 0.975 82 R CB -0.135 30.168 30.300 0.004 0.000 0.866 82 R HN 0.434 nan 8.270 nan 0.000 0.446 83 D N 0.286 120.718 120.400 0.053 0.000 2.738 83 D HA 0.038 4.733 4.640 0.091 0.000 0.246 83 D C 1.497 177.778 176.300 -0.033 0.000 1.270 83 D CA 0.178 54.209 54.000 0.052 0.000 0.833 83 D CB 0.595 41.535 40.800 0.234 0.000 1.040 83 D HN 0.277 nan 8.370 nan 0.000 0.487 84 Q N 1.131 120.918 119.800 -0.022 0.000 2.197 84 Q HA -0.208 4.186 4.340 0.091 0.000 0.207 84 Q C 1.505 177.446 176.000 -0.098 0.000 0.984 84 Q CA 1.833 57.615 55.803 -0.035 0.000 0.869 84 Q CB -0.894 27.833 28.738 -0.018 0.000 0.906 84 Q HN 0.532 nan 8.270 nan 0.000 0.426 85 D N -0.649 119.678 120.400 -0.122 0.000 2.263 85 D HA -0.189 4.506 4.640 0.091 0.000 0.208 85 D C 1.385 177.526 176.300 -0.265 0.000 0.971 85 D CA 1.313 55.223 54.000 -0.150 0.000 0.867 85 D CB -0.159 40.572 40.800 -0.115 0.000 0.929 85 D HN 0.719 nan 8.370 nan 0.000 0.492 86 Q N -0.190 119.333 119.800 -0.462 0.000 2.319 86 Q HA 0.217 4.611 4.340 0.091 0.000 0.202 86 Q C 2.370 177.791 176.000 -0.965 0.000 0.896 86 Q CA -0.281 54.995 55.803 -0.879 0.000 0.942 86 Q CB 0.631 28.497 28.738 -1.453 0.000 1.083 86 Q HN 0.307 nan 8.270 nan 0.000 0.510 87 L N 0.595 121.559 121.223 -0.431 0.000 2.012 87 L HA -0.266 4.128 4.340 0.091 0.000 0.210 87 L C 2.526 179.391 176.870 -0.008 0.000 1.073 87 L CA 1.348 56.157 54.840 -0.051 0.000 0.748 87 L CB -0.239 41.856 42.059 0.061 0.000 0.891 87 L HN 0.250 nan 8.230 nan 0.000 0.431 88 Q N -0.045 119.713 119.800 -0.070 0.000 2.096 88 Q HA -0.188 4.206 4.340 0.091 0.000 0.204 88 Q C 2.121 178.115 176.000 -0.011 0.000 0.982 88 Q CA 2.167 57.958 55.803 -0.020 0.000 0.850 88 Q CB -0.266 28.451 28.738 -0.034 0.000 0.901 88 Q HN 0.470 nan 8.270 nan 0.000 0.422 89 A N -0.732 122.029 122.820 -0.099 0.000 1.873 89 A HA -0.146 4.228 4.320 0.091 0.000 0.215 89 A C 1.798 179.445 177.584 0.105 0.000 1.186 89 A CA 1.368 53.374 52.037 -0.052 0.000 0.616 89 A CB -1.123 17.781 19.000 -0.160 0.000 0.823 89 A HN 0.578 nan 8.150 nan 0.000 0.442 90 W N 0.094 121.415 121.300 0.035 0.000 2.358 90 W HA -0.111 4.603 4.660 0.091 0.000 0.303 90 W C 2.250 178.774 176.519 0.007 0.000 1.208 90 W CA 1.006 58.364 57.345 0.022 0.000 1.274 90 W CB -1.170 28.326 29.460 0.059 0.000 1.138 90 W HN 0.647 nan 8.180 nan 0.000 0.515 91 E N 0.216 120.565 120.200 0.249 0.000 2.085 91 E HA -0.186 4.219 4.350 0.091 0.000 0.194 91 E C 2.180 178.834 176.600 0.090 0.000 0.994 91 E CA 2.166 58.643 56.400 0.128 0.000 0.801 91 E CB -0.157 29.593 29.700 0.085 0.000 0.743 91 E HN -0.030 nan 8.360 nan 0.000 0.453 92 S N 0.488 116.254 115.700 0.110 0.000 2.370 92 S HA -0.207 4.317 4.470 0.091 0.000 0.226 92 S C 1.804 176.521 174.600 0.196 0.000 1.033 92 S CA 1.410 59.698 58.200 0.146 0.000 1.011 92 S CB -0.308 62.972 63.200 0.134 0.000 0.852 92 S HN 0.293 nan 8.310 nan 0.000 0.457 93 E N 1.352 121.651 120.200 0.165 0.000 2.077 93 E HA -0.060 4.344 4.350 0.091 0.000 0.193 93 E C 2.106 178.798 176.600 0.154 0.000 0.989 93 E CA 1.498 58.001 56.400 0.172 0.000 0.800 93 E CB -0.967 28.813 29.700 0.133 0.000 0.746 93 E HN 0.400 nan 8.360 nan 0.000 0.452 94 G N 0.579 109.435 108.800 0.093 0.000 2.421 94 G HA2 -0.233 3.781 3.960 0.091 0.000 0.216 94 G HA3 -0.233 3.781 3.960 0.091 0.000 0.216 94 G C 1.621 176.535 174.900 0.023 0.000 1.171 94 G CA 0.953 46.075 45.100 0.037 0.000 0.775 94 G HN 0.313 nan 8.290 nan 0.000 0.543 95 L N -0.782 120.465 121.223 0.039 0.000 2.141 95 L HA 0.044 4.438 4.340 0.091 0.000 0.209 95 L C 2.530 179.423 176.870 0.039 0.000 1.094 95 L CA 0.641 55.501 54.840 0.033 0.000 0.763 95 L CB -0.371 41.700 42.059 0.020 0.000 0.908 95 L HN 0.226 nan 8.230 nan 0.000 0.437 96 F N 0.856 120.740 119.950 -0.110 0.000 2.075 96 F HA -0.234 4.347 4.527 0.091 0.000 0.297 96 F C 2.702 178.341 175.800 -0.268 0.000 1.113 96 F CA 1.522 59.272 58.000 -0.416 0.000 1.218 96 F CB -0.330 38.521 39.000 -0.249 0.000 0.984 96 F HN 0.029 nan 8.300 nan 0.000 0.472 97 Q N 0.728 120.367 119.800 -0.268 0.000 2.077 97 Q HA -0.229 4.165 4.340 0.091 0.000 0.206 97 Q C 2.548 178.402 176.000 -0.244 0.000 0.989 97 Q CA 2.345 57.982 55.803 -0.275 0.000 0.853 97 Q CB -0.923 27.795 28.738 -0.034 0.000 0.907 97 Q HN 0.540 nan 8.270 nan 0.000 0.418 98 I N 1.072 121.553 120.570 -0.148 0.000 2.163 98 I HA -0.297 3.927 4.170 0.091 0.000 0.243 98 I C 2.457 178.489 176.117 -0.141 0.000 1.085 98 I CA 1.563 62.804 61.300 -0.099 0.000 1.347 98 I CB -0.448 37.514 38.000 -0.063 0.000 1.044 98 I HN 0.208 nan 8.210 nan 0.000 0.408 99 S N -0.006 115.563 115.700 -0.218 0.000 2.442 99 S HA -0.170 4.354 4.470 0.091 0.000 0.236 99 S C 1.724 176.164 174.600 -0.268 0.000 1.007 99 S CA 0.781 58.857 58.200 -0.207 0.000 0.965 99 S CB -0.223 62.820 63.200 -0.262 0.000 0.773 99 S HN 0.453 nan 8.310 nan 0.000 0.504 100 Q N 1.033 120.592 119.800 -0.402 0.000 2.320 100 Q HA 0.212 4.607 4.340 0.091 0.000 0.201 100 Q C -0.258 175.633 176.000 -0.181 0.000 0.910 100 Q CA -0.077 55.514 55.803 -0.353 0.000 0.946 100 Q CB -0.208 28.193 28.738 -0.562 0.000 1.062 100 Q HN 0.588 nan 8.270 nan 0.000 0.503 101 N N 1.070 119.697 118.700 -0.123 0.000 2.754 101 N HA -0.154 4.640 4.740 0.091 0.000 0.248 101 N C -0.158 175.346 175.510 -0.010 0.000 1.093 101 N CA 0.690 53.714 53.050 -0.042 0.000 0.699 101 N CB -0.758 37.716 38.487 -0.021 0.000 1.016 101 N HN 0.347 nan 8.380 nan 0.000 0.552 102 K N -0.297 120.091 120.400 -0.021 0.000 2.440 102 K HA 0.252 4.626 4.320 0.091 0.000 0.206 102 K C 0.062 176.737 176.600 0.124 0.000 1.025 102 K CA 0.071 56.394 56.287 0.059 0.000 1.135 102 K CB 1.307 33.823 32.500 0.027 0.000 0.856 102 K HN -0.019 nan 8.250 nan 0.000 0.502 103 V N 1.035 121.006 119.914 0.095 0.000 2.638 103 V HA 0.613 4.788 4.120 0.091 0.000 0.306 103 V C -0.553 175.630 176.094 0.149 0.000 1.052 103 V CA -1.016 61.360 62.300 0.127 0.000 0.885 103 V CB 1.708 33.593 31.823 0.103 0.000 0.999 103 V HN 0.224 nan 8.190 nan 0.000 0.424 104 A N 3.817 126.753 122.820 0.194 0.000 2.479 104 A HA 1.022 5.396 4.320 0.091 0.000 0.296 104 A C -0.722 177.048 177.584 0.310 0.000 1.121 104 A CA -0.598 51.603 52.037 0.275 0.000 0.743 104 A CB 2.266 21.500 19.000 0.390 0.000 1.323 104 A HN 1.564 nan 8.150 nan 0.000 0.415 105 V N -1.390 118.754 119.914 0.384 0.000 2.914 105 V HA 0.876 5.051 4.120 0.091 0.000 0.314 105 V C -0.777 175.630 176.094 0.522 0.000 1.084 105 V CA -0.792 61.757 62.300 0.414 0.000 0.963 105 V CB 1.593 33.630 31.823 0.357 0.000 1.025 105 V HN 1.028 nan 8.190 nan 0.000 0.432 106 L N 3.399 124.876 121.223 0.424 0.000 2.446 106 L HA 0.638 5.033 4.340 0.091 0.000 0.268 106 L C -1.114 175.810 176.870 0.090 0.000 0.975 106 L CA -0.717 54.337 54.840 0.357 0.000 0.848 106 L CB 1.581 43.816 42.059 0.294 0.000 1.225 106 L HN 0.871 nan 8.230 nan 0.000 0.410 107 L N 5.686 126.929 121.223 0.033 0.000 2.305 107 L HA 0.475 4.869 4.340 0.091 0.000 0.281 107 L C -1.017 175.738 176.870 -0.192 0.000 1.085 107 L CA 0.130 54.755 54.840 -0.360 0.000 0.813 107 L CB 1.143 43.184 42.059 -0.031 0.000 1.157 107 L HN 0.517 nan 8.230 nan 0.000 0.436 108 L N 6.598 127.682 121.223 -0.232 0.000 2.261 108 L HA 0.580 4.974 4.340 0.091 0.000 0.289 108 L C 0.516 177.336 176.870 -0.083 0.000 1.059 108 L CA -0.087 54.676 54.840 -0.127 0.000 0.816 108 L CB 1.001 43.005 42.059 -0.093 0.000 1.191 108 L HN 0.876 nan 8.230 nan 0.000 0.431 109 A N 2.205 124.990 122.820 -0.058 0.000 2.663 109 A HA 0.417 4.792 4.320 0.091 0.000 0.273 109 A C 1.166 178.746 177.584 -0.006 0.000 0.932 109 A CA 0.081 52.127 52.037 0.014 0.000 1.055 109 A CB 0.243 19.333 19.000 0.149 0.000 1.206 109 A HN 0.771 nan 8.150 nan 0.000 0.485 110 G N -0.187 108.582 108.800 -0.051 0.000 2.985 110 G HA2 0.386 4.401 3.960 0.091 0.000 0.209 110 G HA3 0.386 4.401 3.960 0.091 0.000 0.209 110 G C 0.753 175.638 174.900 -0.026 0.000 1.165 110 G CA 0.644 45.712 45.100 -0.053 0.000 0.776 110 G HN 0.761 nan 8.290 nan 0.000 0.541 111 G N -0.243 108.545 108.800 -0.019 0.000 2.507 111 G HA2 0.481 4.496 3.960 0.091 0.000 0.271 111 G HA3 0.481 4.496 3.960 0.091 0.000 0.271 111 G C 0.035 174.927 174.900 -0.013 0.000 1.189 111 G CA -0.466 44.625 45.100 -0.015 0.000 0.859 111 G HN 0.411 nan 8.290 nan 0.000 0.542 112 Q N -0.311 119.478 119.800 -0.018 0.000 2.193 112 Q HA 0.505 4.900 4.340 0.091 0.000 0.246 112 Q C 0.392 176.358 176.000 -0.056 0.000 0.959 112 Q CA -0.513 55.274 55.803 -0.027 0.000 0.904 112 Q CB 1.732 30.456 28.738 -0.024 0.000 1.238 112 Q HN 0.494 nan 8.270 nan 0.000 0.469 113 G N 0.197 108.945 108.800 -0.088 0.000 3.448 113 G HA2 0.193 4.207 3.960 0.091 0.000 0.261 113 G HA3 0.193 4.207 3.960 0.091 0.000 0.261 113 G C 1.064 175.870 174.900 -0.157 0.000 1.173 113 G CA 0.556 45.571 45.100 -0.142 0.000 0.835 113 G HN 0.918 nan 8.290 nan 0.000 0.534 114 T N 0.932 115.422 114.554 -0.108 0.000 2.635 114 T HA -0.147 4.257 4.350 0.091 0.000 0.267 114 T C 2.415 177.062 174.700 -0.088 0.000 1.040 114 T CA 2.982 65.028 62.100 -0.089 0.000 1.156 114 T CB -0.437 68.399 68.868 -0.053 0.000 0.863 114 T HN 0.473 nan 8.240 nan 0.000 0.430 115 R N 0.062 120.514 120.500 -0.082 0.000 2.200 115 R HA 0.241 4.635 4.340 0.091 0.000 0.234 115 R C 2.315 178.550 176.300 -0.108 0.000 1.127 115 R CA 1.592 57.645 56.100 -0.079 0.000 0.989 115 R CB -1.268 28.991 30.300 -0.069 0.000 0.869 115 R HN 0.487 nan 8.270 nan 0.000 0.459 116 L N -0.851 120.283 121.223 -0.147 0.000 2.492 116 L HA 0.315 4.709 4.340 0.091 0.000 0.223 116 L C 1.836 178.630 176.870 -0.127 0.000 1.132 116 L CA 1.434 56.157 54.840 -0.194 0.000 0.850 116 L CB 0.145 42.022 42.059 -0.303 0.000 0.966 116 L HN 0.641 nan 8.230 nan 0.000 0.454 117 G N -0.830 107.906 108.800 -0.106 0.000 2.141 117 G HA2 -0.172 3.842 3.960 0.091 0.000 0.231 117 G HA3 -0.172 3.842 3.960 0.091 0.000 0.231 117 G C 0.216 175.059 174.900 -0.095 0.000 0.984 117 G CA 0.281 45.338 45.100 -0.072 0.000 0.660 117 G HN 0.523 nan 8.290 nan 0.000 0.525 118 V N -3.851 115.950 119.914 -0.189 0.000 3.074 118 V HA 0.966 5.140 4.120 0.091 0.000 0.314 118 V C 0.775 176.680 176.094 -0.315 0.000 1.117 118 V CA -0.106 61.995 62.300 -0.331 0.000 1.014 118 V CB 1.641 32.972 31.823 -0.820 0.000 1.057 118 V HN 1.388 nan 8.190 nan 0.000 0.438 119 A N 1.100 123.768 122.820 -0.252 0.000 2.348 119 A HA 0.512 4.886 4.320 0.091 0.000 0.224 119 A C 0.498 178.059 177.584 -0.038 0.000 1.227 119 A CA 0.261 52.236 52.037 -0.103 0.000 0.885 119 A CB -0.621 18.376 19.000 -0.005 0.000 0.933 119 A HN 1.275 nan 8.150 nan 0.000 0.506 120 Y N -2.451 117.856 120.300 0.012 0.000 2.596 120 Y HA 0.756 5.310 4.550 0.006 0.000 0.326 120 Y C -3.069 172.829 175.900 -0.004 0.000 1.167 120 Y CA -4.205 53.896 58.100 0.001 0.000 1.246 120 Y CB -0.535 37.914 38.460 -0.018 0.000 1.347 120 Y HN -0.174 nan 8.280 nan 0.000 0.515 121 P HA 0.148 nan 4.420 nan 0.000 0.271 121 P C -0.021 177.342 177.300 0.106 0.000 1.216 121 P CA -0.158 63.026 63.100 0.140 0.000 0.771 121 P CB 0.914 32.726 31.700 0.187 0.000 0.864 122 K N 2.232 122.622 120.400 -0.016 0.000 2.160 122 K HA -0.163 4.211 4.320 0.091 0.000 0.206 122 K C 2.166 178.652 176.600 -0.190 0.000 1.047 122 K CA 1.777 58.027 56.287 -0.061 0.000 0.930 122 K CB -0.741 31.692 32.500 -0.112 0.000 0.720 122 K HN 0.653 nan 8.250 nan 0.000 0.450 123 G N 0.976 109.456 108.800 -0.534 0.000 2.462 123 G HA2 -0.251 3.764 3.960 0.091 0.000 0.220 123 G HA3 -0.251 3.764 3.960 0.091 0.000 0.220 123 G C 1.323 175.665 174.900 -0.930 0.000 1.121 123 G CA 0.716 44.987 45.100 -1.382 0.000 0.758 123 G HN 0.228 nan 8.290 nan 0.000 0.559 124 M N -0.856 118.455 119.600 -0.481 0.000 2.561 124 M HA 0.240 4.774 4.480 0.091 0.000 0.238 124 M C 0.415 176.594 176.300 -0.202 0.000 1.131 124 M CA -0.295 54.728 55.300 -0.462 0.000 1.046 124 M CB 0.222 32.385 32.600 -0.728 0.000 1.532 124 M HN 0.161 nan 8.290 nan 0.000 0.497 125 Y N 1.958 122.213 120.300 -0.076 0.000 2.511 125 Y HA -0.030 4.568 4.550 0.080 0.000 0.332 125 Y C 0.205 176.097 175.900 -0.014 0.000 1.177 125 Y CA 0.100 58.231 58.100 0.052 0.000 1.422 125 Y CB 0.375 38.863 38.460 0.047 0.000 1.271 125 Y HN -0.021 nan 8.280 nan 0.000 0.550 126 D N 4.916 125.134 120.400 -0.303 0.000 2.427 126 D HA 0.113 4.807 4.640 0.091 0.000 0.226 126 D C 0.384 176.664 176.300 -0.033 0.000 1.076 126 D CA -0.362 53.561 54.000 -0.128 0.000 0.849 126 D CB 1.016 41.716 40.800 -0.165 0.000 1.052 126 D HN 0.444 nan 8.370 nan 0.000 0.515 127 V N 2.020 122.018 119.914 0.141 0.000 3.630 127 V HA 0.347 4.521 4.120 0.091 0.000 0.273 127 V C 1.244 177.391 176.094 0.089 0.000 1.248 127 V CA 0.526 62.939 62.300 0.188 0.000 1.170 127 V CB -0.699 31.203 31.823 0.132 0.000 0.899 127 V HN 0.759 nan 8.190 nan 0.000 0.457 128 G N 0.275 109.099 108.800 0.040 0.000 2.149 128 G HA2 -0.217 3.798 3.960 0.091 0.000 0.235 128 G HA3 -0.217 3.798 3.960 0.091 0.000 0.235 128 G C -0.142 174.769 174.900 0.019 0.000 1.018 128 G CA 0.267 45.383 45.100 0.025 0.000 0.728 128 G HN 0.601 nan 8.290 nan 0.000 0.508 129 L N -0.603 120.629 121.223 0.015 0.000 2.473 129 L HA 0.219 4.613 4.340 0.091 0.000 0.268 129 L C -0.211 176.665 176.870 0.010 0.000 1.215 129 L CA -1.623 53.219 54.840 0.003 0.000 0.823 129 L CB 0.518 42.577 42.059 0.001 0.000 1.099 129 L HN -0.082 nan 8.230 nan 0.000 0.483 130 P HA -0.195 nan 4.420 nan 0.000 0.216 130 P C 1.396 178.715 177.300 0.032 0.000 1.153 130 P CA 1.527 64.640 63.100 0.022 0.000 0.858 130 P CB 0.147 31.864 31.700 0.029 0.000 0.789 131 S N -2.119 113.604 115.700 0.038 0.000 2.562 131 S HA 0.017 4.542 4.470 0.091 0.000 0.221 131 S C 0.878 175.504 174.600 0.042 0.000 0.975 131 S CA 0.012 58.240 58.200 0.046 0.000 0.918 131 S CB -0.642 62.593 63.200 0.057 0.000 0.772 131 S HN -0.079 nan 8.310 nan 0.000 0.531 132 R N 0.288 120.807 120.500 0.033 0.000 3.875 132 R HA -0.107 4.287 4.340 0.091 0.000 0.321 132 R C -0.719 175.605 176.300 0.040 0.000 1.196 132 R CA 0.916 57.034 56.100 0.030 0.000 0.868 132 R CB -2.594 27.724 30.300 0.030 0.000 1.333 132 R HN 0.624 nan 8.270 nan 0.000 0.522 133 K N 1.274 121.699 120.400 0.041 0.000 2.326 133 K HA 0.131 4.506 4.320 0.091 0.000 0.275 133 K C 1.116 177.735 176.600 0.032 0.000 1.018 133 K CA 0.551 56.864 56.287 0.043 0.000 0.962 133 K CB 0.580 33.102 32.500 0.036 0.000 0.953 133 K HN 0.253 nan 8.250 nan 0.000 0.475 134 T N -0.811 113.766 114.554 0.039 0.000 2.816 134 T HA 0.176 4.580 4.350 0.091 0.000 0.282 134 T C 1.549 176.248 174.700 -0.001 0.000 0.993 134 T CA -0.735 61.384 62.100 0.031 0.000 0.994 134 T CB 0.501 69.425 68.868 0.094 0.000 1.025 134 T HN 0.445 nan 8.240 nan 0.000 0.529 135 L N -0.440 120.768 121.223 -0.026 0.000 2.046 135 L HA -0.013 4.381 4.340 0.091 0.000 0.208 135 L C 2.581 179.478 176.870 0.044 0.000 1.077 135 L CA 1.291 56.117 54.840 -0.023 0.000 0.747 135 L CB -0.729 41.284 42.059 -0.077 0.000 0.896 135 L HN 0.539 nan 8.230 nan 0.000 0.432 136 F N 0.608 120.562 119.950 0.006 0.000 2.091 136 F HA -0.311 4.269 4.527 0.088 0.000 0.299 136 F C 2.854 178.395 175.800 -0.432 0.000 1.103 136 F CA 1.790 59.763 58.000 -0.046 0.000 1.228 136 F CB -0.906 38.048 39.000 -0.077 0.000 0.984 136 F HN 0.161 nan 8.300 nan 0.000 0.477 137 Q N 0.278 119.767 119.800 -0.519 0.000 2.084 137 Q HA -0.184 4.210 4.340 0.091 0.000 0.202 137 Q C 2.311 178.174 176.000 -0.228 0.000 0.978 137 Q CA 1.738 57.103 55.803 -0.729 0.000 0.844 137 Q CB -0.276 28.242 28.738 -0.368 0.000 0.898 137 Q HN 0.438 nan 8.270 nan 0.000 0.426 138 I N 0.508 121.027 120.570 -0.086 0.000 2.264 138 I HA -0.321 3.904 4.170 0.091 0.000 0.248 138 I C 2.391 178.501 176.117 -0.012 0.000 1.111 138 I CA 1.331 62.621 61.300 -0.016 0.000 1.382 138 I CB -0.217 37.787 38.000 0.006 0.000 1.060 138 I HN 0.345 nan 8.210 nan 0.000 0.418 139 Q N 0.392 120.202 119.800 0.016 0.000 2.119 139 Q HA -0.155 4.240 4.340 0.091 0.000 0.201 139 Q C 2.472 178.362 176.000 -0.183 0.000 0.972 139 Q CA 1.644 57.439 55.803 -0.013 0.000 0.847 139 Q CB -0.231 28.639 28.738 0.220 0.000 0.903 139 Q HN 0.580 nan 8.270 nan 0.000 0.433 140 A N 1.216 123.961 122.820 -0.126 0.000 1.902 140 A HA -0.223 4.151 4.320 0.091 0.000 0.217 140 A C 1.737 179.314 177.584 -0.011 0.000 1.181 140 A CA 1.493 53.475 52.037 -0.092 0.000 0.623 140 A CB -0.337 18.777 19.000 0.191 0.000 0.818 140 A HN 0.330 nan 8.150 nan 0.000 0.443 141 E N -0.633 119.580 120.200 0.020 0.000 2.274 141 E HA -0.093 4.312 4.350 0.091 0.000 0.194 141 E C 2.185 178.830 176.600 0.074 0.000 0.996 141 E CA 0.432 56.871 56.400 0.066 0.000 0.840 141 E CB -0.089 29.656 29.700 0.075 0.000 0.772 141 E HN 0.494 nan 8.360 nan 0.000 0.491 142 R N 0.380 120.912 120.500 0.053 0.000 2.115 142 R HA -0.025 4.370 4.340 0.091 0.000 0.226 142 R C 2.275 178.654 176.300 0.132 0.000 1.100 142 R CA 0.796 56.993 56.100 0.162 0.000 0.980 142 R CB -0.161 30.210 30.300 0.118 0.000 0.875 142 R HN 0.228 nan 8.270 nan 0.000 0.445 143 I N 0.892 121.450 120.570 -0.020 0.000 2.202 143 I HA -0.274 3.950 4.170 0.091 0.000 0.242 143 I C 2.304 178.425 176.117 0.006 0.000 1.091 143 I CA 1.195 62.461 61.300 -0.057 0.000 1.368 143 I CB -0.260 37.629 38.000 -0.186 0.000 1.058 143 I HN 0.100 nan 8.210 nan 0.000 0.410 144 L N 0.692 121.938 121.223 0.039 0.000 2.012 144 L HA -0.261 4.133 4.340 0.091 0.000 0.210 144 L C 2.635 179.542 176.870 0.061 0.000 1.073 144 L CA 1.440 56.321 54.840 0.067 0.000 0.748 144 L CB -0.523 41.594 42.059 0.097 0.000 0.891 144 L HN 0.174 nan 8.230 nan 0.000 0.431 145 K N 0.651 121.097 120.400 0.077 0.000 2.032 145 K HA -0.178 4.196 4.320 0.091 0.000 0.209 145 K C 1.920 178.523 176.600 0.006 0.000 1.048 145 K CA 1.711 58.044 56.287 0.076 0.000 0.927 145 K CB -0.482 32.112 32.500 0.155 0.000 0.712 145 K HN 0.192 nan 8.250 nan 0.000 0.441 146 L N 0.444 121.631 121.223 -0.059 0.000 2.141 146 L HA -0.170 4.225 4.340 0.091 0.000 0.209 146 L C 2.614 179.447 176.870 -0.062 0.000 1.094 146 L CA 1.279 56.025 54.840 -0.156 0.000 0.763 146 L CB -0.400 41.512 42.059 -0.244 0.000 0.908 146 L HN 0.339 nan 8.230 nan 0.000 0.437 147 Q N -0.432 119.360 119.800 -0.013 0.000 2.084 147 Q HA -0.243 4.151 4.340 0.091 0.000 0.202 147 Q C 2.243 178.265 176.000 0.036 0.000 0.978 147 Q CA 1.486 57.299 55.803 0.016 0.000 0.844 147 Q CB -0.069 28.689 28.738 0.034 0.000 0.898 147 Q HN 0.600 nan 8.270 nan 0.000 0.426 148 Q N -0.231 119.594 119.800 0.042 0.000 2.049 148 Q HA -0.111 4.283 4.340 0.091 0.000 0.198 148 Q C 2.288 178.332 176.000 0.075 0.000 0.971 148 Q CA 1.349 57.189 55.803 0.061 0.000 0.833 148 Q CB -0.038 28.739 28.738 0.065 0.000 0.896 148 Q HN 0.167 nan 8.270 nan 0.000 0.434 149 V N 1.363 121.307 119.914 0.049 0.000 2.282 149 V HA -0.341 3.834 4.120 0.091 0.000 0.249 149 V C 2.317 178.470 176.094 0.099 0.000 1.057 149 V CA 2.011 64.350 62.300 0.066 0.000 1.032 149 V CB -1.091 30.698 31.823 -0.057 0.000 0.645 149 V HN 0.446 nan 8.190 nan 0.000 0.447 150 A N -0.779 122.068 122.820 0.045 0.000 1.940 150 A HA -0.285 4.089 4.320 0.091 0.000 0.219 150 A C 2.284 180.014 177.584 0.243 0.000 1.176 150 A CA 1.974 54.097 52.037 0.144 0.000 0.631 150 A CB -0.551 18.498 19.000 0.081 0.000 0.814 150 A HN 0.625 nan 8.150 nan 0.000 0.446 151 E N -0.357 119.938 120.200 0.159 0.000 2.338 151 E HA -0.137 4.268 4.350 0.091 0.000 0.197 151 E C 1.581 178.269 176.600 0.146 0.000 1.007 151 E CA 0.899 57.387 56.400 0.147 0.000 0.849 151 E CB -0.008 29.751 29.700 0.098 0.000 0.774 151 E HN 0.630 nan 8.360 nan 0.000 0.506 152 K N -0.889 119.613 120.400 0.171 0.000 2.284 152 K HA -0.021 4.354 4.320 0.091 0.000 0.198 152 K C 1.520 178.171 176.600 0.084 0.000 1.048 152 K CA 0.330 56.690 56.287 0.121 0.000 0.987 152 K CB 0.170 32.742 32.500 0.119 0.000 0.800 152 K HN 0.131 nan 8.250 nan 0.000 0.486 153 Y N -0.627 119.617 120.300 -0.093 0.000 2.314 153 Y HA -0.083 4.521 4.550 0.091 0.000 0.294 153 Y C 1.336 176.927 175.900 -0.515 0.000 1.119 153 Y CA 1.030 58.936 58.100 -0.324 0.000 1.179 153 Y CB 0.085 38.281 38.460 -0.441 0.000 1.025 153 Y HN 0.031 nan 8.280 nan 0.000 0.541 154 Y N -2.179 118.246 120.300 0.208 0.000 2.430 154 Y HA 0.371 4.976 4.550 0.090 0.000 0.248 154 Y C 1.969 177.926 175.900 0.095 0.000 1.108 154 Y CA 0.200 58.388 58.100 0.146 0.000 1.264 154 Y CB 0.557 39.117 38.460 0.166 0.000 1.172 154 Y HN 0.067 nan 8.280 nan 0.000 0.520 155 G N 1.129 110.038 108.800 0.181 0.000 2.179 155 G HA2 -0.297 3.718 3.960 0.091 0.000 0.260 155 G HA3 -0.297 3.718 3.960 0.091 0.000 0.260 155 G C -0.079 174.887 174.900 0.111 0.000 0.977 155 G CA 0.253 45.423 45.100 0.118 0.000 0.641 155 G HN 0.548 nan 8.290 nan 0.000 0.533 156 N N -0.419 118.362 118.700 0.134 0.000 2.370 156 N HA 0.560 5.354 4.740 0.091 0.000 0.303 156 N C -0.489 175.066 175.510 0.076 0.000 1.103 156 N CA -1.035 52.069 53.050 0.091 0.000 0.848 156 N CB 1.656 40.190 38.487 0.079 0.000 1.235 156 N HN 0.087 nan 8.380 nan 0.000 0.496 157 K N 1.246 121.678 120.400 0.055 0.000 2.379 157 K HA 0.192 4.566 4.320 0.091 0.000 0.284 157 K C -0.049 176.571 176.600 0.034 0.000 1.044 157 K CA -0.389 55.926 56.287 0.047 0.000 0.974 157 K CB 0.280 32.804 32.500 0.040 0.000 0.962 157 K HN 0.691 nan 8.250 nan 0.000 0.474 158 C N 1.622 120.941 119.300 0.031 0.000 2.913 158 C HA 0.737 5.252 4.460 0.091 0.000 0.322 158 C C -0.663 174.340 174.990 0.022 0.000 1.292 158 C CA -1.185 57.842 59.018 0.015 0.000 1.649 158 C CB 0.704 28.441 27.740 -0.004 0.000 2.139 158 C HN 0.565 nan 8.230 nan 0.000 0.475 159 I N 1.220 121.801 120.570 0.018 0.000 2.647 159 I HA 0.475 4.700 4.170 0.091 0.000 0.295 159 I C -0.588 175.552 176.117 0.039 0.000 1.078 159 I CA -0.981 60.338 61.300 0.032 0.000 1.048 159 I CB 1.806 39.825 38.000 0.032 0.000 1.239 159 I HN 0.726 nan 8.210 nan 0.000 0.421 160 I N 6.455 127.057 120.570 0.053 0.000 2.502 160 I HA 0.255 4.479 4.170 0.091 0.000 0.276 160 I C -2.314 173.864 176.117 0.101 0.000 1.057 160 I CA -1.662 59.681 61.300 0.072 0.000 1.163 160 I CB 1.600 39.630 38.000 0.050 0.000 1.288 160 I HN 0.160 nan 8.210 nan 0.000 0.479 161 P HA -0.105 nan 4.420 nan 0.000 0.266 161 P C -0.999 176.398 177.300 0.162 0.000 1.195 161 P CA 0.059 63.194 63.100 0.060 0.000 0.768 161 P CB 0.365 32.076 31.700 0.018 0.000 0.838 162 W N 5.534 126.755 121.300 -0.132 0.000 2.338 162 W HA 0.347 5.062 4.660 0.091 0.000 0.315 162 W C -1.547 174.865 176.519 -0.178 0.000 1.005 162 W CA -0.990 56.339 57.345 -0.028 0.000 1.380 162 W CB -0.235 29.253 29.460 0.046 0.000 1.235 162 W HN 0.347 nan 8.180 nan 0.000 0.409 163 Y N 5.811 126.302 120.300 0.319 0.000 2.308 163 Y HA 0.446 5.050 4.550 0.090 0.000 0.329 163 Y C 0.521 176.468 175.900 0.079 0.000 1.111 163 Y CA -0.257 57.942 58.100 0.164 0.000 1.179 163 Y CB 1.033 39.635 38.460 0.235 0.000 1.201 163 Y HN 0.078 nan 8.280 nan 0.000 0.483 164 I N 4.953 125.525 120.570 0.003 0.000 2.439 164 I HA 0.272 4.497 4.170 0.091 0.000 0.283 164 I C -0.645 175.319 176.117 -0.254 0.000 1.023 164 I CA -0.625 60.557 61.300 -0.197 0.000 1.100 164 I CB 1.417 39.063 38.000 -0.590 0.000 1.238 164 I HN 0.546 nan 8.210 nan 0.000 0.445 165 M N 7.660 127.007 119.600 -0.422 0.000 2.105 165 M HA 0.327 4.862 4.480 0.091 0.000 0.350 165 M C 0.109 176.181 176.300 -0.380 0.000 1.308 165 M CA 0.048 54.847 55.300 -0.835 0.000 1.108 165 M CB 0.683 32.784 32.600 -0.831 0.000 1.622 165 M HN 0.740 nan 8.290 nan 0.000 0.468 166 T N 1.618 115.991 114.554 -0.301 0.000 2.889 166 T HA 0.836 5.240 4.350 0.091 0.000 0.278 166 T C -0.028 174.597 174.700 -0.124 0.000 0.995 166 T CA -0.437 61.587 62.100 -0.127 0.000 0.966 166 T CB 1.508 70.342 68.868 -0.057 0.000 1.237 166 T HN 0.747 nan 8.240 nan 0.000 0.591 167 S N -1.503 114.159 115.700 -0.063 0.000 2.740 167 S HA 0.659 5.183 4.470 0.091 0.000 0.300 167 S C 1.557 176.143 174.600 -0.024 0.000 1.147 167 S CA -0.392 57.780 58.200 -0.045 0.000 0.871 167 S CB 0.906 64.087 63.200 -0.031 0.000 1.173 167 S HN 1.155 nan 8.310 nan 0.000 0.510 168 G N 0.629 109.421 108.800 -0.013 0.000 2.505 168 G HA2 -0.238 3.777 3.960 0.091 0.000 0.220 168 G HA3 -0.238 3.777 3.960 0.091 0.000 0.220 168 G C 1.278 176.178 174.900 -0.001 0.000 1.145 168 G CA 0.658 45.756 45.100 -0.004 0.000 0.761 168 G HN 0.692 nan 8.290 nan 0.000 0.571 169 R N 0.467 120.969 120.500 0.002 0.000 2.313 169 R HA 0.013 4.407 4.340 0.091 0.000 0.199 169 R C 1.903 178.214 176.300 0.018 0.000 0.958 169 R CA 1.462 57.568 56.100 0.009 0.000 1.047 169 R CB 0.013 30.318 30.300 0.009 0.000 0.955 169 R HN 0.542 nan 8.270 nan 0.000 0.481 170 T N -4.306 110.256 114.554 0.014 0.000 2.986 170 T HA 0.016 4.420 4.350 0.091 0.000 0.264 170 T C 1.464 176.173 174.700 0.014 0.000 0.964 170 T CA -0.245 61.877 62.100 0.036 0.000 0.895 170 T CB 0.064 68.963 68.868 0.052 0.000 1.163 170 T HN -0.037 nan 8.240 nan 0.000 0.517 171 M N 2.447 122.033 119.600 -0.023 0.000 2.080 171 M HA 0.003 4.538 4.480 0.091 0.000 0.260 171 M C 1.948 178.181 176.300 -0.113 0.000 1.068 171 M CA 1.818 57.073 55.300 -0.074 0.000 1.109 171 M CB -0.538 32.025 32.600 -0.062 0.000 1.342 171 M HN 0.124 nan 8.290 nan 0.000 0.405 172 E N -0.344 119.819 120.200 -0.062 0.000 2.031 172 E HA -0.124 4.281 4.350 0.091 0.000 0.193 172 E C 2.161 178.737 176.600 -0.039 0.000 0.994 172 E CA 1.727 58.092 56.400 -0.060 0.000 0.800 172 E CB -0.782 28.904 29.700 -0.023 0.000 0.752 172 E HN 0.546 nan 8.360 nan 0.000 0.447 173 S N 0.824 116.532 115.700 0.014 0.000 2.353 173 S HA -0.135 4.390 4.470 0.091 0.000 0.222 173 S C 2.177 176.843 174.600 0.110 0.000 1.035 173 S CA 1.772 60.014 58.200 0.071 0.000 1.025 173 S CB -0.530 62.730 63.200 0.101 0.000 0.902 173 S HN 0.316 nan 8.310 nan 0.000 0.440 174 T N 2.595 117.202 114.554 0.088 0.000 2.635 174 T HA -0.160 4.245 4.350 0.091 0.000 0.267 174 T C 1.791 176.468 174.700 -0.039 0.000 1.040 174 T CA 1.443 63.619 62.100 0.128 0.000 1.156 174 T CB -0.349 68.548 68.868 0.050 0.000 0.863 174 T HN 0.415 nan 8.240 nan 0.000 0.430 175 K N 0.671 120.823 120.400 -0.413 0.000 2.063 175 K HA -0.164 4.210 4.320 0.091 0.000 0.208 175 K C 2.469 178.949 176.600 -0.201 0.000 1.048 175 K CA 1.575 57.490 56.287 -0.621 0.000 0.928 175 K CB -0.175 31.948 32.500 -0.628 0.000 0.713 175 K HN 0.448 nan 8.250 nan 0.000 0.442 176 E N 0.095 120.253 120.200 -0.070 0.000 2.106 176 E HA -0.169 4.235 4.350 0.091 0.000 0.192 176 E C 1.760 178.395 176.600 0.059 0.000 0.984 176 E CA 0.681 57.076 56.400 -0.008 0.000 0.806 176 E CB -0.051 29.660 29.700 0.019 0.000 0.750 176 E HN 0.213 nan 8.360 nan 0.000 0.458 177 F N -0.141 119.823 119.950 0.024 0.000 2.146 177 F HA -0.131 4.455 4.527 0.098 0.000 0.298 177 F C 1.578 177.390 175.800 0.019 0.000 1.096 177 F CA 1.264 59.322 58.000 0.096 0.000 1.275 177 F CB -0.267 38.861 39.000 0.213 0.000 1.008 177 F HN 0.040 nan 8.300 nan 0.000 0.480 178 F N 0.021 119.875 119.950 -0.160 0.000 2.102 178 F HA -0.185 4.394 4.527 0.087 0.000 0.298 178 F C 2.945 178.221 175.800 -0.873 0.000 1.105 178 F CA 2.013 59.699 58.000 -0.524 0.000 1.239 178 F CB -1.327 37.444 39.000 -0.382 0.000 0.991 178 F HN 0.015 nan 8.300 nan 0.000 0.474 179 T N -0.595 113.689 114.554 -0.450 0.000 2.746 179 T HA -0.172 4.233 4.350 0.091 0.000 0.267 179 T C 2.219 176.735 174.700 -0.308 0.000 1.039 179 T CA 1.319 63.204 62.100 -0.357 0.000 1.142 179 T CB -0.143 68.671 68.868 -0.090 0.000 0.866 179 T HN -0.017 nan 8.240 nan 0.000 0.444 180 K N 0.474 120.678 120.400 -0.328 0.000 2.152 180 K HA -0.072 4.302 4.320 0.091 0.000 0.206 180 K C 1.831 178.071 176.600 -0.600 0.000 1.048 180 K CA 1.183 57.227 56.287 -0.404 0.000 0.933 180 K CB -0.420 31.833 32.500 -0.412 0.000 0.721 180 K HN 0.619 nan 8.250 nan 0.000 0.447 181 H N 0.344 119.011 119.070 -0.672 0.000 2.529 181 H HA 0.099 4.707 4.556 0.086 0.000 0.277 181 H C -0.008 174.965 175.328 -0.592 0.000 1.004 181 H CA 0.085 55.685 56.048 -0.747 0.000 1.167 181 H CB 0.597 29.586 29.762 -1.289 0.000 1.445 181 H HN -0.075 nan 8.280 nan 0.000 0.554 182 K N -0.422 119.782 120.400 -0.327 0.000 3.192 182 K HA -0.241 4.133 4.320 0.091 0.000 0.278 182 K C -0.607 176.049 176.600 0.093 0.000 1.164 182 K CA 0.413 56.675 56.287 -0.041 0.000 0.816 182 K CB -2.790 29.701 32.500 -0.014 0.000 1.256 182 K HN 0.460 nan 8.250 nan 0.000 0.497 183 Y N -1.938 118.234 120.300 -0.213 0.000 3.589 183 Y HA -0.325 4.282 4.550 0.095 0.000 0.218 183 Y C 0.512 176.453 175.900 0.068 0.000 1.234 183 Y CA 1.026 59.121 58.100 -0.008 0.000 1.576 183 Y CB -2.868 35.718 38.460 0.210 0.000 1.487 183 Y HN 0.317 nan 8.280 nan 0.000 0.616 184 F N -1.848 118.165 119.950 0.106 0.000 3.106 184 F HA -0.271 4.307 4.527 0.086 0.000 0.281 184 F C 1.671 177.559 175.800 0.146 0.000 0.869 184 F CA 1.840 59.898 58.000 0.097 0.000 1.014 184 F CB -1.488 37.556 39.000 0.073 0.000 1.131 184 F HN 0.650 nan 8.300 nan 0.000 0.546 185 G N -1.311 107.636 108.800 0.244 0.000 2.218 185 G HA2 -0.265 3.749 3.960 0.091 0.000 0.216 185 G HA3 -0.265 3.749 3.960 0.091 0.000 0.216 185 G C 0.220 175.246 174.900 0.211 0.000 0.994 185 G CA -0.115 45.106 45.100 0.202 0.000 0.637 185 G HN 0.417 nan 8.290 nan 0.000 0.505 186 L N 0.585 121.983 121.223 0.292 0.000 2.468 186 L HA 0.512 4.906 4.340 0.091 0.000 0.254 186 L C 0.830 177.812 176.870 0.187 0.000 1.171 186 L CA -0.712 54.284 54.840 0.260 0.000 0.809 186 L CB 0.637 42.923 42.059 0.379 0.000 1.155 186 L HN 0.006 nan 8.230 nan 0.000 0.473 187 K N 0.888 121.346 120.400 0.097 0.000 2.205 187 K HA 0.108 4.483 4.320 0.091 0.000 0.279 187 K C 0.595 177.104 176.600 -0.152 0.000 1.027 187 K CA -0.441 55.839 56.287 -0.012 0.000 0.932 187 K CB 1.545 34.039 32.500 -0.011 0.000 1.032 187 K HN 0.397 nan 8.250 nan 0.000 0.466 188 K N 3.074 123.238 120.400 -0.393 0.000 2.089 188 K HA -0.232 4.143 4.320 0.091 0.000 0.210 188 K C 1.391 177.779 176.600 -0.353 0.000 1.048 188 K CA 1.955 57.792 56.287 -0.750 0.000 0.926 188 K CB 0.191 32.261 32.500 -0.717 0.000 0.714 188 K HN 0.690 nan 8.250 nan 0.000 0.448 189 E N -0.118 119.963 120.200 -0.198 0.000 2.409 189 E HA -0.156 4.248 4.350 0.091 0.000 0.198 189 E C 0.318 176.852 176.600 -0.110 0.000 1.024 189 E CA 0.788 57.115 56.400 -0.122 0.000 0.861 189 E CB -0.143 29.512 29.700 -0.075 0.000 0.788 189 E HN 0.314 nan 8.360 nan 0.000 0.521 190 N N 0.811 119.450 118.700 -0.101 0.000 2.238 190 N HA 0.133 4.927 4.740 0.091 0.000 0.222 190 N C -0.857 174.602 175.510 -0.086 0.000 1.133 190 N CA 0.018 53.023 53.050 -0.074 0.000 0.854 190 N CB 1.623 40.109 38.487 -0.001 0.000 1.041 190 N HN -0.045 nan 8.380 nan 0.000 0.510 191 V N 1.921 121.735 119.914 -0.165 0.000 2.443 191 V HA 0.438 4.613 4.120 0.091 0.000 0.293 191 V C -0.488 175.325 176.094 -0.467 0.000 1.021 191 V CA -0.735 61.393 62.300 -0.286 0.000 0.848 191 V CB 1.604 33.299 31.823 -0.214 0.000 0.998 191 V HN -0.076 nan 8.190 nan 0.000 0.424 192 I N 5.507 125.754 120.570 -0.540 0.000 2.355 192 I HA 0.463 4.688 4.170 0.091 0.000 0.288 192 I C -0.419 175.546 176.117 -0.253 0.000 0.999 192 I CA -0.017 61.077 61.300 -0.344 0.000 1.163 192 I CB 0.957 38.790 38.000 -0.279 0.000 1.316 192 I HN 0.334 nan 8.210 nan 0.000 0.454 193 F N 7.317 127.264 119.950 -0.004 0.000 2.411 193 F HA 0.592 5.175 4.527 0.092 0.000 0.350 193 F C 0.025 175.937 175.800 0.187 0.000 1.114 193 F CA -0.526 57.472 58.000 -0.003 0.000 1.135 193 F CB 0.718 39.650 39.000 -0.113 0.000 1.120 193 F HN 0.332 nan 8.300 nan 0.000 0.495 194 F N 0.894 120.925 119.950 0.135 0.000 2.591 194 F HA 0.519 5.102 4.527 0.094 0.000 0.309 194 F C -1.108 174.730 175.800 0.064 0.000 1.098 194 F CA -1.175 56.879 58.000 0.090 0.000 0.937 194 F CB 1.413 40.459 39.000 0.077 0.000 1.250 194 F HN 0.414 nan 8.300 nan 0.000 0.447 195 Q N 3.651 123.485 119.800 0.057 0.000 2.241 195 Q HA 0.323 4.718 4.340 0.091 0.000 0.254 195 Q C -0.648 175.336 176.000 -0.027 0.000 0.917 195 Q CA -0.809 54.962 55.803 -0.053 0.000 0.919 195 Q CB 1.689 30.428 28.738 0.001 0.000 1.237 195 Q HN 0.882 nan 8.270 nan 0.000 0.434 196 Q N 1.888 121.633 119.800 -0.093 0.000 2.318 196 Q HA 0.562 4.957 4.340 0.091 0.000 0.222 196 Q C 0.082 176.082 176.000 0.000 0.000 1.003 196 Q CA -0.603 55.178 55.803 -0.037 0.000 0.936 196 Q CB 0.698 29.390 28.738 -0.077 0.000 1.204 196 Q HN 0.655 nan 8.270 nan 0.000 0.524 197 G N 0.375 109.187 108.800 0.020 0.000 2.563 197 G HA2 0.534 4.548 3.960 0.091 0.000 0.283 197 G HA3 0.534 4.548 3.960 0.091 0.000 0.283 197 G C -0.709 174.204 174.900 0.021 0.000 1.309 197 G CA -0.885 44.232 45.100 0.028 0.000 1.022 197 G HN 0.603 nan 8.290 nan 0.000 0.501 198 M N -0.842 118.773 119.600 0.026 0.000 2.658 198 M HA 0.525 5.060 4.480 0.091 0.000 0.295 198 M C -1.148 175.170 176.300 0.029 0.000 1.248 198 M CA -0.476 54.837 55.300 0.023 0.000 0.843 198 M CB 2.745 35.355 32.600 0.016 0.000 1.749 198 M HN 0.207 nan 8.290 nan 0.000 0.464 199 L N 2.157 123.395 121.223 0.024 0.000 2.388 199 L HA 0.673 5.067 4.340 0.091 0.000 0.264 199 L C -2.379 174.501 176.870 0.017 0.000 0.998 199 L CA -1.764 53.090 54.840 0.023 0.000 0.817 199 L CB 2.710 44.770 42.059 0.002 0.000 1.338 199 L HN 0.380 nan 8.230 nan 0.000 0.414 200 P HA 0.242 nan 4.420 nan 0.000 0.281 200 P C -1.059 176.254 177.300 0.022 0.000 1.249 200 P CA -0.418 62.697 63.100 0.025 0.000 0.810 200 P CB 1.542 33.262 31.700 0.033 0.000 1.008 201 A N 3.414 126.246 122.820 0.020 0.000 2.351 201 A HA 0.614 4.989 4.320 0.091 0.000 0.257 201 A C 0.169 177.747 177.584 -0.011 0.000 1.087 201 A CA -0.233 51.806 52.037 0.003 0.000 0.798 201 A CB -0.105 18.894 19.000 -0.002 0.000 1.033 201 A HN 0.570 nan 8.150 nan 0.000 0.488 202 M N 1.552 121.130 119.600 -0.037 0.000 2.433 202 M HA 0.308 4.843 4.480 0.091 0.000 0.290 202 M C 0.102 176.298 176.300 -0.172 0.000 1.173 202 M CA -0.449 54.800 55.300 -0.084 0.000 0.905 202 M CB 2.591 35.163 32.600 -0.046 0.000 1.692 202 M HN 0.841 nan 8.290 nan 0.000 0.462 203 S N 0.643 116.192 115.700 -0.251 0.000 2.614 203 S HA 0.408 4.933 4.470 0.091 0.000 0.265 203 S C 0.668 175.122 174.600 -0.244 0.000 1.303 203 S CA -0.547 57.435 58.200 -0.364 0.000 1.000 203 S CB 0.336 63.348 63.200 -0.313 0.000 0.935 203 S HN 0.631 nan 8.310 nan 0.000 0.551 204 F N 1.157 121.107 119.950 -0.001 0.000 2.236 204 F HA -0.135 4.447 4.527 0.091 0.000 0.302 204 F C 2.164 178.003 175.800 0.065 0.000 1.073 204 F CA 1.172 59.205 58.000 0.055 0.000 1.336 204 F CB -0.549 38.450 39.000 -0.002 0.000 1.040 204 F HN 0.672 nan 8.300 nan 0.000 0.507 205 D N -0.835 119.613 120.400 0.080 0.000 2.347 205 D HA 0.072 4.766 4.640 0.091 0.000 0.215 205 D C 1.817 178.002 176.300 -0.192 0.000 0.976 205 D CA 1.037 55.025 54.000 -0.019 0.000 0.884 205 D CB -0.310 40.442 40.800 -0.080 0.000 0.915 205 D HN 0.303 nan 8.370 nan 0.000 0.526 206 G N -0.418 108.074 108.800 -0.513 0.000 2.163 206 G HA2 -0.241 3.773 3.960 0.091 0.000 0.213 206 G HA3 -0.241 3.773 3.960 0.091 0.000 0.213 206 G C -0.049 174.449 174.900 -0.669 0.000 0.991 206 G CA -0.188 44.184 45.100 -1.214 0.000 0.653 206 G HN 0.404 nan 8.290 nan 0.000 0.518 207 K N 0.546 120.699 120.400 -0.411 0.000 2.201 207 K HA 0.570 4.944 4.320 0.091 0.000 0.278 207 K C 0.698 177.231 176.600 -0.112 0.000 1.027 207 K CA -0.674 55.464 56.287 -0.248 0.000 0.909 207 K CB 1.540 33.759 32.500 -0.468 0.000 1.062 207 K HN 0.259 nan 8.250 nan 0.000 0.465 208 I N 3.819 124.443 120.570 0.090 0.000 2.692 208 I HA -0.016 4.208 4.170 0.091 0.000 0.284 208 I C 0.414 176.639 176.117 0.180 0.000 1.159 208 I CA 0.112 61.478 61.300 0.110 0.000 1.423 208 I CB 0.370 38.460 38.000 0.150 0.000 1.380 208 I HN 0.373 nan 8.210 nan 0.000 0.580 209 I N 6.749 127.372 120.570 0.088 0.000 2.353 209 I HA 0.258 4.482 4.170 0.091 0.000 0.293 209 I C -0.228 175.973 176.117 0.141 0.000 0.992 209 I CA -0.460 60.898 61.300 0.096 0.000 1.268 209 I CB 1.089 39.103 38.000 0.023 0.000 1.387 209 I HN 0.329 nan 8.210 nan 0.000 0.478 210 L N 5.933 127.274 121.223 0.196 0.000 2.292 210 L HA 0.253 4.647 4.340 0.091 0.000 0.284 210 L C 1.246 178.215 176.870 0.166 0.000 1.065 210 L CA 0.013 54.967 54.840 0.190 0.000 0.806 210 L CB 1.512 43.728 42.059 0.262 0.000 1.175 210 L HN 0.688 nan 8.230 nan 0.000 0.431 211 E N 1.680 121.946 120.200 0.110 0.000 2.122 211 E HA 0.002 4.406 4.350 0.091 0.000 0.190 211 E C 0.068 176.685 176.600 0.027 0.000 0.977 211 E CA 0.746 57.189 56.400 0.072 0.000 0.820 211 E CB 0.642 30.373 29.700 0.052 0.000 0.770 211 E HN 0.518 nan 8.360 nan 0.000 0.462 212 E N -0.690 119.521 120.200 0.018 0.000 2.416 212 E HA 0.189 4.593 4.350 0.091 0.000 0.273 212 E C -0.004 176.559 176.600 -0.061 0.000 0.935 212 E CA -0.533 55.837 56.400 -0.050 0.000 0.784 212 E CB 1.366 31.042 29.700 -0.040 0.000 1.301 212 E HN -0.045 nan 8.360 nan 0.000 0.454 213 K N 0.730 120.997 120.400 -0.221 0.000 2.218 213 K HA -0.159 4.216 4.320 0.091 0.000 0.205 213 K C 0.964 177.617 176.600 0.088 0.000 1.046 213 K CA 1.535 57.663 56.287 -0.265 0.000 0.933 213 K CB 0.017 32.244 32.500 -0.454 0.000 0.728 213 K HN 0.308 nan 8.250 nan 0.000 0.454 214 N N 0.086 118.813 118.700 0.046 0.000 2.365 214 N HA 0.052 4.846 4.740 0.091 0.000 0.257 214 N C -1.009 174.554 175.510 0.087 0.000 1.287 214 N CA -0.291 52.815 53.050 0.093 0.000 0.882 214 N CB 0.656 39.169 38.487 0.044 0.000 1.250 214 N HN -0.135 nan 8.380 nan 0.000 0.507 215 K N 0.227 120.677 120.400 0.084 0.000 2.553 215 K HA 0.383 4.758 4.320 0.091 0.000 0.250 215 K C -1.475 175.177 176.600 0.086 0.000 0.953 215 K CA -0.535 55.796 56.287 0.074 0.000 0.800 215 K CB 1.984 34.510 32.500 0.043 0.000 1.243 215 K HN -0.110 nan 8.250 nan 0.000 0.435 216 V N 2.876 122.842 119.914 0.087 0.000 2.686 216 V HA 0.195 4.369 4.120 0.091 0.000 0.295 216 V C 0.183 176.318 176.094 0.068 0.000 1.055 216 V CA -0.389 61.963 62.300 0.087 0.000 1.050 216 V CB 1.491 33.364 31.823 0.083 0.000 0.984 216 V HN 0.856 nan 8.190 nan 0.000 0.482 217 S N 6.952 122.694 115.700 0.071 0.000 2.414 217 S HA 0.367 4.892 4.470 0.091 0.000 0.290 217 S C -0.324 174.302 174.600 0.042 0.000 1.160 217 S CA -0.573 57.660 58.200 0.056 0.000 1.069 217 S CB -0.438 62.800 63.200 0.062 0.000 1.012 217 S HN 0.536 nan 8.310 nan 0.000 0.510 218 M N 3.704 123.324 119.600 0.035 0.000 2.535 218 M HA 0.742 5.276 4.480 0.091 0.000 0.314 218 M C -0.260 176.054 176.300 0.023 0.000 1.153 218 M CA -0.623 54.693 55.300 0.027 0.000 0.924 218 M CB 1.610 34.225 32.600 0.024 0.000 1.710 218 M HN 0.699 nan 8.290 nan 0.000 0.451 219 A N 2.804 125.636 122.820 0.020 0.000 2.587 219 A HA 0.894 5.269 4.320 0.091 0.000 0.293 219 A C -2.884 174.710 177.584 0.017 0.000 1.087 219 A CA -1.450 50.599 52.037 0.019 0.000 0.692 219 A CB 1.409 20.422 19.000 0.022 0.000 1.291 219 A HN 0.482 nan 8.150 nan 0.000 0.407 220 P HA 0.074 nan 4.420 nan 0.000 0.265 220 P C -0.404 176.907 177.300 0.020 0.000 1.187 220 P CA 0.441 63.547 63.100 0.010 0.000 0.766 220 P CB 0.454 32.154 31.700 0.001 0.000 0.820 221 D N 1.737 122.149 120.400 0.020 0.000 2.344 221 D HA 0.206 4.900 4.640 0.091 0.000 0.242 221 D C 0.711 177.034 176.300 0.038 0.000 1.159 221 D CA -0.145 53.875 54.000 0.035 0.000 0.859 221 D CB -0.818 40.010 40.800 0.047 0.000 0.925 221 D HN 0.540 nan 8.370 nan 0.000 0.510 222 G N 1.212 110.036 108.800 0.040 0.000 2.675 222 G HA2 -0.213 3.802 3.960 0.091 0.000 0.686 222 G HA3 -0.213 3.802 3.960 0.091 0.000 0.686 222 G C 0.404 175.315 174.900 0.020 0.000 1.215 222 G CA -0.310 44.832 45.100 0.069 0.000 0.777 222 G HN 0.261 nan 8.290 nan 0.000 0.638 223 N N -0.153 118.556 118.700 0.015 0.000 2.520 223 N HA 0.056 4.851 4.740 0.091 0.000 0.185 223 N C 2.088 177.538 175.510 -0.100 0.000 1.068 223 N CA 2.152 55.171 53.050 -0.052 0.000 0.911 223 N CB -0.244 38.208 38.487 -0.058 0.000 0.961 223 N HN 1.289 nan 8.380 nan 0.000 0.446 224 G N -0.453 108.316 108.800 -0.051 0.000 2.679 224 G HA2 -0.002 4.013 3.960 0.091 0.000 0.212 224 G HA3 -0.002 4.013 3.960 0.091 0.000 0.212 224 G C 1.317 176.147 174.900 -0.116 0.000 1.137 224 G CA 0.309 45.367 45.100 -0.071 0.000 0.787 224 G HN 0.481 nan 8.290 nan 0.000 0.534 225 G N 0.775 109.520 108.800 -0.093 0.000 2.679 225 G HA2 -0.017 3.997 3.960 0.091 0.000 0.212 225 G HA3 -0.017 3.997 3.960 0.091 0.000 0.212 225 G C 1.572 176.408 174.900 -0.106 0.000 1.137 225 G CA 0.651 45.712 45.100 -0.064 0.000 0.787 225 G HN 0.430 nan 8.290 nan 0.000 0.534 226 L N -0.386 120.686 121.223 -0.251 0.000 2.043 226 L HA -0.108 4.286 4.340 0.091 0.000 0.212 226 L C 2.476 179.186 176.870 -0.267 0.000 1.075 226 L CA 1.746 56.418 54.840 -0.280 0.000 0.752 226 L CB -0.633 41.134 42.059 -0.488 0.000 0.891 226 L HN 0.367 nan 8.230 nan 0.000 0.432 227 Y N -0.723 119.582 120.300 0.009 0.000 2.242 227 Y HA -0.155 4.451 4.550 0.092 0.000 0.291 227 Y C 2.876 178.765 175.900 -0.019 0.000 1.137 227 Y CA 1.387 59.464 58.100 -0.039 0.000 1.181 227 Y CB -0.366 38.042 38.460 -0.088 0.000 0.989 227 Y HN 0.138 nan 8.280 nan 0.000 0.527 228 R N 0.206 120.768 120.500 0.103 0.000 2.075 228 R HA -0.111 4.283 4.340 0.091 0.000 0.232 228 R C 2.457 178.803 176.300 0.076 0.000 1.126 228 R CA 0.992 57.141 56.100 0.082 0.000 0.963 228 R CB -0.385 29.961 30.300 0.078 0.000 0.858 228 R HN 0.336 nan 8.270 nan 0.000 0.435 229 A N 0.891 123.768 122.820 0.095 0.000 1.933 229 A HA -0.129 4.245 4.320 0.091 0.000 0.218 229 A C 2.105 179.780 177.584 0.151 0.000 1.175 229 A CA 1.031 53.169 52.037 0.168 0.000 0.628 229 A CB -0.508 18.643 19.000 0.251 0.000 0.814 229 A HN 0.273 nan 8.150 nan 0.000 0.444 230 L N -0.974 120.296 121.223 0.078 0.000 2.127 230 L HA -0.231 4.163 4.340 0.091 0.000 0.211 230 L C 3.021 179.841 176.870 -0.084 0.000 1.089 230 L CA 1.058 55.836 54.840 -0.103 0.000 0.757 230 L CB -0.464 41.538 42.059 -0.095 0.000 0.899 230 L HN 0.488 nan 8.230 nan 0.000 0.434 231 A N -0.251 122.558 122.820 -0.019 0.000 1.874 231 A HA -0.009 4.365 4.320 0.091 0.000 0.214 231 A C 2.486 180.065 177.584 -0.009 0.000 1.189 231 A CA 1.167 53.191 52.037 -0.022 0.000 0.615 231 A CB -0.648 18.349 19.000 -0.006 0.000 0.830 231 A HN 0.339 nan 8.150 nan 0.000 0.443 232 A N -0.910 121.923 122.820 0.021 0.000 2.070 232 A HA -0.128 4.246 4.320 0.091 0.000 0.220 232 A C 1.829 179.432 177.584 0.030 0.000 1.159 232 A CA 1.525 53.581 52.037 0.031 0.000 0.656 232 A CB -0.262 18.770 19.000 0.053 0.000 0.800 232 A HN 0.548 nan 8.150 nan 0.000 0.453 233 Q N -0.906 118.905 119.800 0.019 0.000 2.217 233 Q HA 0.100 4.494 4.340 0.091 0.000 0.217 233 Q C -0.504 175.469 176.000 -0.045 0.000 0.844 233 Q CA -0.165 55.644 55.803 0.010 0.000 0.957 233 Q CB 0.193 28.956 28.738 0.042 0.000 1.127 233 Q HN 0.675 nan 8.270 nan 0.000 0.503 234 N N 1.265 119.929 118.700 -0.060 0.000 2.740 234 N HA -0.171 4.623 4.740 0.091 0.000 0.248 234 N C 0.598 176.041 175.510 -0.112 0.000 1.062 234 N CA 0.430 53.438 53.050 -0.070 0.000 0.704 234 N CB -0.807 37.659 38.487 -0.036 0.000 0.968 234 N HN 0.276 nan 8.380 nan 0.000 0.547 235 I N -0.484 119.963 120.570 -0.205 0.000 2.353 235 I HA -0.123 4.101 4.170 0.091 0.000 0.248 235 I C 2.380 178.341 176.117 -0.261 0.000 1.119 235 I CA 0.799 61.917 61.300 -0.303 0.000 1.417 235 I CB -0.736 36.882 38.000 -0.636 0.000 1.078 235 I HN 0.044 nan 8.210 nan 0.000 0.421 236 V N 0.956 120.740 119.914 -0.217 0.000 2.407 236 V HA -0.221 3.953 4.120 0.091 0.000 0.248 236 V C 2.444 178.471 176.094 -0.112 0.000 1.055 236 V CA 1.500 63.694 62.300 -0.177 0.000 1.049 236 V CB -0.693 31.044 31.823 -0.144 0.000 0.662 236 V HN 0.291 nan 8.190 nan 0.000 0.455 237 E N -0.028 120.122 120.200 -0.083 0.000 2.110 237 E HA -0.201 4.203 4.350 0.091 0.000 0.193 237 E C 2.072 178.660 176.600 -0.021 0.000 0.988 237 E CA 1.233 57.607 56.400 -0.044 0.000 0.804 237 E CB -0.350 29.330 29.700 -0.034 0.000 0.745 237 E HN 0.616 nan 8.360 nan 0.000 0.458 238 D N -0.406 119.982 120.400 -0.019 0.000 2.178 238 D HA -0.125 4.569 4.640 0.091 0.000 0.202 238 D C 1.735 178.084 176.300 0.081 0.000 0.974 238 D CA 0.854 54.881 54.000 0.045 0.000 0.841 238 D CB 0.122 40.981 40.800 0.099 0.000 0.953 238 D HN 0.224 nan 8.370 nan 0.000 0.478 239 M N 0.325 119.929 119.600 0.007 0.000 2.156 239 M HA -0.082 4.452 4.480 0.091 0.000 0.264 239 M C 2.104 178.422 176.300 0.030 0.000 1.067 239 M CA 1.161 56.471 55.300 0.016 0.000 1.131 239 M CB -0.050 32.468 32.600 -0.137 0.000 1.368 239 M HN -0.088 nan 8.290 nan 0.000 0.416 240 E N 0.114 120.315 120.200 0.002 0.000 2.077 240 E HA -0.273 4.131 4.350 0.091 0.000 0.193 240 E C 1.983 178.605 176.600 0.038 0.000 0.989 240 E CA 1.366 57.779 56.400 0.022 0.000 0.800 240 E CB -0.197 29.506 29.700 0.005 0.000 0.746 240 E HN 0.399 nan 8.360 nan 0.000 0.452 241 Q N 1.415 121.235 119.800 0.032 0.000 2.135 241 Q HA -0.144 4.250 4.340 0.091 0.000 0.204 241 Q C 1.714 177.741 176.000 0.046 0.000 0.981 241 Q CA 1.556 57.380 55.803 0.035 0.000 0.856 241 Q CB 0.016 28.772 28.738 0.030 0.000 0.902 241 Q HN 0.068 nan 8.270 nan 0.000 0.425 242 R N -1.012 119.526 120.500 0.064 0.000 2.307 242 R HA 0.137 4.531 4.340 0.091 0.000 0.199 242 R C 0.781 177.122 176.300 0.068 0.000 1.000 242 R CA 0.585 56.727 56.100 0.070 0.000 1.023 242 R CB 0.028 30.391 30.300 0.104 0.000 0.908 242 R HN 0.478 nan 8.270 nan 0.000 0.473 243 G N 1.252 110.094 108.800 0.070 0.000 2.160 243 G HA2 -0.222 3.792 3.960 0.091 0.000 0.244 243 G HA3 -0.222 3.792 3.960 0.091 0.000 0.244 243 G C 0.087 175.052 174.900 0.109 0.000 1.022 243 G CA -0.300 44.848 45.100 0.080 0.000 0.741 243 G HN 0.115 nan 8.290 nan 0.000 0.508 244 I N -0.166 120.472 120.570 0.114 0.000 2.575 244 I HA 0.215 4.440 4.170 0.091 0.000 0.285 244 I C 1.235 177.457 176.117 0.176 0.000 1.085 244 I CA -0.582 60.798 61.300 0.134 0.000 1.403 244 I CB 0.982 39.051 38.000 0.115 0.000 1.409 244 I HN 0.402 nan 8.210 nan 0.000 0.557 245 W N 5.060 126.369 121.300 0.015 0.000 2.952 245 W HA 0.162 4.877 4.660 0.091 0.000 0.251 245 W C -0.265 176.248 176.519 -0.011 0.000 1.144 245 W CA 0.125 57.479 57.345 0.014 0.000 1.551 245 W CB 0.645 30.120 29.460 0.025 0.000 0.978 245 W HN 0.366 nan 8.180 nan 0.000 0.648 246 S N 2.484 118.207 115.700 0.039 0.000 2.454 246 S HA 0.510 5.034 4.470 0.091 0.000 0.306 246 S C -0.458 174.087 174.600 -0.092 0.000 1.100 246 S CA -0.470 57.645 58.200 -0.141 0.000 1.087 246 S CB 1.843 65.187 63.200 0.240 0.000 1.019 246 S HN -0.026 nan 8.310 nan 0.000 0.480 247 I N 3.105 123.541 120.570 -0.222 0.000 2.436 247 I HA 0.256 4.480 4.170 0.091 0.000 0.289 247 I C 0.033 176.214 176.117 0.106 0.000 1.010 247 I CA -0.350 60.958 61.300 0.014 0.000 1.098 247 I CB 1.485 39.513 38.000 0.047 0.000 1.266 247 I HN 0.773 nan 8.210 nan 0.000 0.434 248 H N 6.152 125.319 119.070 0.162 0.000 2.597 248 H HA 0.517 5.128 4.556 0.092 0.000 0.303 248 H C -1.375 174.160 175.328 0.344 0.000 1.057 248 H CA -0.567 55.638 56.048 0.261 0.000 1.261 248 H CB 1.440 31.385 29.762 0.305 0.000 1.397 248 H HN 0.329 nan 8.280 nan 0.000 0.461 249 V N 7.540 127.615 119.914 0.269 0.000 2.439 249 V HA 0.179 4.354 4.120 0.091 0.000 0.282 249 V C -0.693 175.437 176.094 0.059 0.000 1.039 249 V CA -0.286 62.115 62.300 0.169 0.000 0.913 249 V CB 0.460 32.464 31.823 0.301 0.000 0.983 249 V HN 0.714 nan 8.190 nan 0.000 0.460 250 Y N 2.758 122.989 120.300 -0.115 0.000 2.597 250 Y HA 0.694 5.298 4.550 0.090 0.000 0.340 250 Y C -0.440 175.461 175.900 0.001 0.000 1.097 250 Y CA -1.440 56.593 58.100 -0.112 0.000 1.037 250 Y CB 0.974 39.304 38.460 -0.216 0.000 1.305 250 Y HN 0.607 nan 8.280 nan 0.000 0.463 251 C N 3.144 122.501 119.300 0.095 0.000 2.435 251 C HA 0.339 4.853 4.460 0.091 0.000 0.375 251 C C 1.753 176.827 174.990 0.141 0.000 1.281 251 C CA 0.085 59.136 59.018 0.055 0.000 1.963 251 C CB 0.449 28.245 27.740 0.094 0.000 2.490 251 C HN 0.989 nan 8.230 nan 0.000 0.557 252 V N 4.443 124.385 119.914 0.048 0.000 2.626 252 V HA -0.105 4.069 4.120 0.091 0.000 0.252 252 V C 1.897 178.038 176.094 0.080 0.000 1.067 252 V CA 2.787 65.146 62.300 0.099 0.000 1.081 252 V CB -0.443 31.394 31.823 0.023 0.000 0.686 252 V HN 1.058 nan 8.190 nan 0.000 0.468 253 D N -0.718 119.708 120.400 0.043 0.000 2.349 253 D HA -0.071 4.623 4.640 0.091 0.000 0.224 253 D C 0.959 177.256 176.300 -0.004 0.000 1.029 253 D CA 0.139 54.134 54.000 -0.008 0.000 0.879 253 D CB -0.804 39.969 40.800 -0.046 0.000 0.906 253 D HN 0.627 nan 8.370 nan 0.000 0.528 254 N N 0.828 119.568 118.700 0.067 0.000 2.521 254 N HA 0.064 4.858 4.740 0.091 0.000 0.236 254 N C 0.827 176.354 175.510 0.028 0.000 1.067 254 N CA -0.362 52.717 53.050 0.050 0.000 0.939 254 N CB 0.413 39.009 38.487 0.183 0.000 1.201 254 N HN 0.083 nan 8.380 nan 0.000 0.511 255 I N 3.865 124.414 120.570 -0.036 0.000 2.423 255 I HA -0.245 3.980 4.170 0.091 0.000 0.254 255 I C 1.214 177.303 176.117 -0.047 0.000 1.151 255 I CA 1.121 62.395 61.300 -0.042 0.000 1.421 255 I CB 0.286 38.240 38.000 -0.077 0.000 1.079 255 I HN 0.702 nan 8.210 nan 0.000 0.431 256 L N 0.073 121.269 121.223 -0.045 0.000 2.591 256 L HA 0.109 4.504 4.340 0.091 0.000 0.228 256 L C 0.974 177.843 176.870 -0.001 0.000 1.133 256 L CA -0.332 54.485 54.840 -0.038 0.000 0.880 256 L CB -0.138 41.900 42.059 -0.035 0.000 1.033 256 L HN -0.006 nan 8.230 nan 0.000 0.450 257 V N 2.391 122.318 119.914 0.022 0.000 2.539 257 V HA -0.127 4.047 4.120 0.091 0.000 0.300 257 V C 0.652 176.719 176.094 -0.045 0.000 1.019 257 V CA 0.318 62.628 62.300 0.016 0.000 1.160 257 V CB 0.169 32.006 31.823 0.023 0.000 0.901 257 V HN 0.311 nan 8.190 nan 0.000 0.481 258 K N 6.455 126.859 120.400 0.007 0.000 2.150 258 K HA 0.296 4.670 4.320 0.091 0.000 0.261 258 K C -0.402 176.291 176.600 0.155 0.000 1.127 258 K CA -0.421 55.886 56.287 0.033 0.000 0.989 258 K CB 0.690 33.247 32.500 0.096 0.000 1.475 258 K HN 0.636 nan 8.250 nan 0.000 0.391 259 V N 2.228 122.161 119.914 0.032 0.000 2.557 259 V HA -0.073 4.101 4.120 0.091 0.000 0.301 259 V C 1.157 177.383 176.094 0.220 0.000 1.026 259 V CA 0.674 62.953 62.300 -0.035 0.000 1.137 259 V CB 0.301 31.965 31.823 -0.264 0.000 0.917 259 V HN 0.971 nan 8.190 nan 0.000 0.484 260 A N 3.728 126.786 122.820 0.397 0.000 2.799 260 A HA -0.211 4.164 4.320 0.091 0.000 0.287 260 A C 0.621 178.264 177.584 0.098 0.000 1.484 260 A CA 0.878 53.058 52.037 0.239 0.000 0.813 260 A CB -1.915 17.162 19.000 0.128 0.000 1.009 260 A HN 1.162 nan 8.150 nan 0.000 0.545 261 D N 0.007 120.475 120.400 0.114 0.000 2.554 261 D HA 0.138 4.832 4.640 0.091 0.000 0.251 261 D C -0.015 176.315 176.300 0.050 0.000 1.213 261 D CA -0.516 53.574 54.000 0.150 0.000 0.900 261 D CB 0.689 41.601 40.800 0.187 0.000 1.135 261 D HN 0.368 nan 8.370 nan 0.000 0.522 262 P HA -0.142 nan 4.420 nan 0.000 0.222 262 P C 1.102 178.411 177.300 0.016 0.000 1.147 262 P CA 0.880 63.964 63.100 -0.026 0.000 0.790 262 P CB 0.388 32.037 31.700 -0.085 0.000 0.780 263 R N -1.315 119.229 120.500 0.073 0.000 2.062 263 R HA -0.054 4.340 4.340 0.091 0.000 0.229 263 R C 2.403 178.633 176.300 -0.117 0.000 1.128 263 R CA 1.045 57.210 56.100 0.108 0.000 0.960 263 R CB -0.986 29.457 30.300 0.238 0.000 0.855 263 R HN 0.121 nan 8.270 nan 0.000 0.432 264 F N 1.698 121.436 119.950 -0.354 0.000 2.134 264 F HA -0.119 4.462 4.527 0.091 0.000 0.299 264 F C 1.873 177.379 175.800 -0.490 0.000 1.097 264 F CA 1.216 58.829 58.000 -0.644 0.000 1.264 264 F CB -0.337 38.461 39.000 -0.338 0.000 1.001 264 F HN -0.110 nan 8.300 nan 0.000 0.479 265 I N 0.051 120.378 120.570 -0.406 0.000 2.252 265 I HA -0.203 4.021 4.170 0.091 0.000 0.245 265 I C 2.755 178.618 176.117 -0.422 0.000 1.102 265 I CA 1.454 62.482 61.300 -0.454 0.000 1.385 265 I CB -1.242 36.700 38.000 -0.095 0.000 1.064 265 I HN 0.270 nan 8.210 nan 0.000 0.414 266 G N 0.479 109.142 108.800 -0.229 0.000 2.422 266 G HA2 -0.307 3.707 3.960 0.091 0.000 0.218 266 G HA3 -0.307 3.707 3.960 0.091 0.000 0.218 266 G C 1.607 176.308 174.900 -0.332 0.000 1.146 266 G CA 0.497 45.516 45.100 -0.136 0.000 0.769 266 G HN 0.354 nan 8.290 nan 0.000 0.547 267 F N 1.511 120.995 119.950 -0.777 0.000 2.069 267 F HA -0.185 4.397 4.527 0.091 0.000 0.298 267 F C 2.693 177.928 175.800 -0.941 0.000 1.113 267 F CA 1.698 58.901 58.000 -1.328 0.000 1.214 267 F CB -0.651 37.378 39.000 -1.619 0.000 0.978 267 F HN 0.198 nan 8.300 nan 0.000 0.474 268 C N 0.804 119.512 119.300 -0.987 0.000 2.413 268 C HA -0.179 4.336 4.460 0.091 0.000 0.277 268 C C 2.815 177.322 174.990 -0.806 0.000 1.265 268 C CA 0.658 58.992 59.018 -1.139 0.000 1.752 268 C CB -1.336 25.253 27.740 -1.918 0.000 1.998 268 C HN 0.527 nan 8.230 nan 0.000 0.489 269 I N 0.942 121.160 120.570 -0.588 0.000 2.202 269 I HA -0.165 4.059 4.170 0.091 0.000 0.242 269 I C 2.651 178.634 176.117 -0.224 0.000 1.091 269 I CA 1.579 62.733 61.300 -0.242 0.000 1.368 269 I CB -1.639 36.305 38.000 -0.093 0.000 1.058 269 I HN 0.475 nan 8.210 nan 0.000 0.410 270 Q N 0.785 120.429 119.800 -0.261 0.000 2.135 270 Q HA -0.177 4.218 4.340 0.091 0.000 0.204 270 Q C 1.820 177.679 176.000 -0.234 0.000 0.981 270 Q CA 1.005 56.709 55.803 -0.164 0.000 0.856 270 Q CB -0.286 28.438 28.738 -0.022 0.000 0.902 270 Q HN 0.491 nan 8.270 nan 0.000 0.425 271 K N -0.338 119.793 120.400 -0.448 0.000 2.487 271 K HA 0.045 4.419 4.320 0.091 0.000 0.192 271 K C 0.883 177.321 176.600 -0.271 0.000 1.027 271 K CA 0.663 56.693 56.287 -0.427 0.000 1.054 271 K CB 0.275 32.329 32.500 -0.744 0.000 0.824 271 K HN 0.401 nan 8.250 nan 0.000 0.510 272 G N 1.626 110.305 108.800 -0.202 0.000 2.198 272 G HA2 -0.305 3.709 3.960 0.091 0.000 0.260 272 G HA3 -0.305 3.709 3.960 0.091 0.000 0.260 272 G C 0.245 175.114 174.900 -0.051 0.000 1.025 272 G CA 0.417 45.470 45.100 -0.079 0.000 0.769 272 G HN 0.498 nan 8.290 nan 0.000 0.507 273 A N -0.095 122.649 122.820 -0.126 0.000 2.322 273 A HA 0.630 5.004 4.320 0.091 0.000 0.269 273 A C 1.194 178.868 177.584 0.150 0.000 1.094 273 A CA 0.559 52.552 52.037 -0.074 0.000 0.807 273 A CB 0.509 19.364 19.000 -0.241 0.000 1.047 273 A HN 0.693 nan 8.150 nan 0.000 0.487 274 D N -1.011 119.443 120.400 0.091 0.000 2.433 274 D HA 0.137 4.832 4.640 0.091 0.000 0.211 274 D C -0.086 176.292 176.300 0.129 0.000 1.114 274 D CA 0.075 54.130 54.000 0.091 0.000 0.837 274 D CB -0.068 40.674 40.800 -0.096 0.000 0.984 274 D HN 0.386 nan 8.370 nan 0.000 0.505 275 C N 0.281 119.692 119.300 0.184 0.000 2.931 275 C HA 0.795 5.309 4.460 0.091 0.000 0.370 275 C C -0.581 174.500 174.990 0.153 0.000 1.071 275 C CA 0.039 59.272 59.018 0.358 0.000 1.266 275 C CB 0.874 28.807 27.740 0.323 0.000 1.691 275 C HN 0.403 nan 8.230 nan 0.000 0.511 276 G N 2.898 111.791 108.800 0.156 0.000 2.696 276 G HA2 0.907 4.922 3.960 0.091 0.000 0.295 276 G HA3 0.907 4.922 3.960 0.091 0.000 0.295 276 G C -1.402 173.573 174.900 0.124 0.000 1.398 276 G CA 0.119 45.135 45.100 -0.139 0.000 0.920 276 G HN 1.615 nan 8.290 nan 0.000 0.492 277 A N 1.047 123.875 122.820 0.013 0.000 2.371 277 A HA 0.800 5.174 4.320 0.091 0.000 0.311 277 A C -0.257 177.415 177.584 0.146 0.000 1.068 277 A CA -0.744 51.464 52.037 0.284 0.000 0.744 277 A CB 1.729 20.893 19.000 0.274 0.000 1.239 277 A HN 0.762 nan 8.150 nan 0.000 0.435 278 K N 1.550 121.931 120.400 -0.032 0.000 2.143 278 K HA 0.658 5.033 4.320 0.091 0.000 0.272 278 K C -0.444 176.069 176.600 -0.146 0.000 1.001 278 K CA -0.335 55.758 56.287 -0.324 0.000 0.915 278 K CB 1.111 33.168 32.500 -0.737 0.000 1.047 278 K HN 0.977 nan 8.250 nan 0.000 0.458 279 V N 0.678 120.487 119.914 -0.175 0.000 3.181 279 V HA 0.760 4.934 4.120 0.091 0.000 0.308 279 V C -0.888 175.093 176.094 -0.188 0.000 1.214 279 V CA -0.827 61.381 62.300 -0.155 0.000 1.053 279 V CB 1.591 33.369 31.823 -0.075 0.000 1.069 279 V HN 0.618 nan 8.190 nan 0.000 0.441 280 V N -1.043 118.766 119.914 -0.175 0.000 3.001 280 V HA 0.729 4.904 4.120 0.091 0.000 0.314 280 V C -0.225 175.821 176.094 -0.079 0.000 1.099 280 V CA -0.621 61.604 62.300 -0.125 0.000 0.989 280 V CB 1.621 33.390 31.823 -0.090 0.000 1.040 280 V HN 1.295 nan 8.190 nan 0.000 0.434 281 E N 2.141 122.310 120.200 -0.051 0.000 2.366 281 E HA 0.185 4.590 4.350 0.091 0.000 0.266 281 E C -0.148 176.449 176.600 -0.005 0.000 1.015 281 E CA -0.285 56.098 56.400 -0.028 0.000 0.906 281 E CB 0.733 30.418 29.700 -0.025 0.000 0.979 281 E HN 0.753 nan 8.360 nan 0.000 0.443 282 K N 3.668 124.072 120.400 0.006 0.000 2.258 282 K HA 0.103 4.478 4.320 0.091 0.000 0.284 282 K C 0.242 176.855 176.600 0.022 0.000 1.051 282 K CA 0.149 56.450 56.287 0.022 0.000 0.923 282 K CB 0.804 33.326 32.500 0.036 0.000 1.046 282 K HN 0.736 nan 8.250 nan 0.000 0.474 283 T N -0.136 114.431 114.554 0.021 0.000 2.969 283 T HA 0.048 4.453 4.350 0.091 0.000 0.250 283 T C 0.498 175.208 174.700 0.017 0.000 1.021 283 T CA -0.097 62.013 62.100 0.015 0.000 1.003 283 T CB -0.116 68.757 68.868 0.009 0.000 1.040 283 T HN 0.645 nan 8.240 nan 0.000 0.492 284 N N 2.017 120.728 118.700 0.018 0.000 2.444 284 N HA 0.291 5.085 4.740 0.091 0.000 0.262 284 N C -2.210 173.314 175.510 0.023 0.000 0.974 284 N CA -2.215 50.844 53.050 0.015 0.000 0.933 284 N CB 2.010 40.501 38.487 0.006 0.000 1.137 284 N HN -0.173 nan 8.380 nan 0.000 0.498 285 P HA -0.201 nan 4.420 nan 0.000 0.218 285 P C 0.765 178.087 177.300 0.037 0.000 1.152 285 P CA 1.626 64.749 63.100 0.039 0.000 0.857 285 P CB 0.102 31.824 31.700 0.036 0.000 0.787 286 T N -4.617 109.950 114.554 0.022 0.000 3.163 286 T HA 0.101 4.505 4.350 0.091 0.000 0.252 286 T C 0.494 175.189 174.700 -0.007 0.000 1.056 286 T CA -0.434 61.676 62.100 0.017 0.000 0.947 286 T CB -0.635 68.238 68.868 0.010 0.000 1.016 286 T HN 0.141 nan 8.240 nan 0.000 0.554 287 E N 3.480 123.676 120.200 -0.007 0.000 2.415 287 E HA 0.055 4.460 4.350 0.091 0.000 0.263 287 E C -1.946 174.599 176.600 -0.093 0.000 0.995 287 E CA -1.827 54.552 56.400 -0.035 0.000 0.915 287 E CB 0.667 30.368 29.700 0.002 0.000 0.951 287 E HN 0.158 nan 8.360 nan 0.000 0.449 288 P HA 0.036 nan 4.420 nan 0.000 0.226 288 P C -0.808 176.168 177.300 -0.539 0.000 1.783 288 P CA 0.036 62.741 63.100 -0.658 0.000 0.980 288 P CB -0.409 30.787 31.700 -0.840 0.000 1.967 289 V N -1.536 118.321 119.914 -0.095 0.000 2.789 289 V HA 0.886 5.060 4.120 0.091 0.000 0.311 289 V C 0.354 176.559 176.094 0.184 0.000 1.073 289 V CA -0.999 61.348 62.300 0.078 0.000 0.921 289 V CB 1.692 33.520 31.823 0.008 0.000 1.009 289 V HN 0.254 nan 8.190 nan 0.000 0.426 290 G N 1.628 110.523 108.800 0.159 0.000 2.606 290 G HA2 0.549 4.564 3.960 0.091 0.000 0.252 290 G HA3 0.549 4.564 3.960 0.091 0.000 0.252 290 G C -0.162 174.718 174.900 -0.034 0.000 1.206 290 G CA 0.095 45.198 45.100 0.005 0.000 0.861 290 G HN 1.942 nan 8.290 nan 0.000 0.561 291 V N -0.965 118.916 119.914 -0.056 0.000 2.495 291 V HA 0.659 4.833 4.120 0.091 0.000 0.298 291 V C 0.104 176.206 176.094 0.013 0.000 1.031 291 V CA -1.126 61.182 62.300 0.013 0.000 0.871 291 V CB 1.378 33.248 31.823 0.077 0.000 0.988 291 V HN 0.530 nan 8.190 nan 0.000 0.432 292 V N 4.521 124.493 119.914 0.096 0.000 2.614 292 V HA 0.601 4.775 4.120 0.091 0.000 0.291 292 V C 0.704 176.930 176.094 0.220 0.000 1.049 292 V CA 0.625 63.025 62.300 0.166 0.000 1.038 292 V CB 0.384 32.358 31.823 0.252 0.000 0.980 292 V HN 1.491 nan 8.190 nan 0.000 0.481 293 C N 3.734 123.164 119.300 0.215 0.000 3.255 293 C HA 0.917 5.431 4.460 0.091 0.000 0.370 293 C C -0.892 174.196 174.990 0.163 0.000 1.823 293 C CA -1.155 58.007 59.018 0.241 0.000 1.131 293 C CB 1.921 29.789 27.740 0.213 0.000 2.141 293 C HN 1.074 nan 8.230 nan 0.000 0.419 294 R N 0.045 120.579 120.500 0.056 0.000 2.643 294 R HA 0.849 5.243 4.340 0.091 0.000 0.269 294 R C -2.260 173.982 176.300 -0.096 0.000 1.037 294 R CA -0.626 55.396 56.100 -0.130 0.000 0.894 294 R CB 1.722 31.743 30.300 -0.465 0.000 1.238 294 R HN 0.767 nan 8.270 nan 0.000 0.459 295 V N 2.346 122.187 119.914 -0.122 0.000 2.531 295 V HA 0.271 4.445 4.120 0.091 0.000 0.301 295 V C -0.639 175.395 176.094 -0.100 0.000 1.034 295 V CA -0.631 61.617 62.300 -0.086 0.000 0.865 295 V CB 1.585 33.365 31.823 -0.072 0.000 0.995 295 V HN 0.982 nan 8.190 nan 0.000 0.424 296 D N 4.131 124.485 120.400 -0.078 0.000 2.689 296 D HA -0.187 4.507 4.640 0.091 0.000 0.237 296 D C 1.359 177.600 176.300 -0.097 0.000 1.148 296 D CA 1.693 55.652 54.000 -0.070 0.000 0.656 296 D CB -1.057 39.712 40.800 -0.052 0.000 1.050 296 D HN 1.471 nan 8.370 nan 0.000 0.426 297 G N -2.089 106.627 108.800 -0.140 0.000 2.196 297 G HA2 -0.334 3.680 3.960 0.091 0.000 0.268 297 G HA3 -0.334 3.680 3.960 0.091 0.000 0.268 297 G C 0.419 175.155 174.900 -0.274 0.000 0.975 297 G CA 0.500 45.488 45.100 -0.188 0.000 0.648 297 G HN 0.669 nan 8.290 nan 0.000 0.538 298 V N 0.845 120.606 119.914 -0.255 0.000 2.398 298 V HA 0.556 4.730 4.120 0.091 0.000 0.286 298 V C 0.241 176.162 176.094 -0.288 0.000 1.026 298 V CA -1.219 60.944 62.300 -0.228 0.000 0.868 298 V CB 1.067 32.801 31.823 -0.149 0.000 0.982 298 V HN 0.229 nan 8.190 nan 0.000 0.443 299 Y N 4.489 124.702 120.300 -0.146 0.000 2.346 299 Y HA 0.514 5.118 4.550 0.090 0.000 0.330 299 Y C 0.731 176.494 175.900 -0.228 0.000 1.178 299 Y CA 0.086 58.047 58.100 -0.231 0.000 1.331 299 Y CB 0.844 39.012 38.460 -0.488 0.000 1.253 299 Y HN 0.757 nan 8.280 nan 0.000 0.529 300 Q N -0.524 119.286 119.800 0.017 0.000 2.782 300 Q HA 0.730 5.124 4.340 0.091 0.000 0.308 300 Q C -2.330 173.684 176.000 0.023 0.000 0.883 300 Q CA -1.135 54.686 55.803 0.030 0.000 0.755 300 Q CB 1.782 30.501 28.738 -0.031 0.000 1.454 300 Q HN 0.382 nan 8.270 nan 0.000 0.452 301 V N 0.893 120.732 119.914 -0.126 0.000 2.604 301 V HA 0.480 4.654 4.120 0.091 0.000 0.305 301 V C -0.774 175.140 176.094 -0.300 0.000 1.043 301 V CA -0.733 61.351 62.300 -0.361 0.000 0.888 301 V CB 1.907 33.054 31.823 -1.127 0.000 0.995 301 V HN 0.586 nan 8.190 nan 0.000 0.429 302 V N 3.658 123.440 119.914 -0.220 0.000 2.328 302 V HA 0.339 4.514 4.120 0.091 0.000 0.278 302 V C 0.174 176.184 176.094 -0.139 0.000 1.021 302 V CA -0.602 61.620 62.300 -0.129 0.000 0.838 302 V CB 1.447 33.184 31.823 -0.143 0.000 0.999 302 V HN 0.962 nan 8.190 nan 0.000 0.447 303 E N 3.368 123.520 120.200 -0.080 0.000 2.415 303 E HA -0.005 4.400 4.350 0.091 0.000 0.262 303 E C 0.829 177.336 176.600 -0.155 0.000 1.038 303 E CA 0.163 56.483 56.400 -0.135 0.000 0.921 303 E CB 0.437 30.071 29.700 -0.111 0.000 0.950 303 E HN 0.640 nan 8.360 nan 0.000 0.438 304 Y N 1.506 121.794 120.300 -0.021 0.000 2.241 304 Y HA -0.186 4.417 4.550 0.090 0.000 0.286 304 Y C 1.677 177.582 175.900 0.007 0.000 1.166 304 Y CA 1.207 59.300 58.100 -0.011 0.000 1.203 304 Y CB -0.861 37.595 38.460 -0.006 0.000 0.977 304 Y HN 0.355 nan 8.280 nan 0.000 0.529 305 S N -0.573 114.875 115.700 -0.420 0.000 2.603 305 S HA 0.015 4.539 4.470 0.091 0.000 0.220 305 S C 1.005 175.562 174.600 -0.071 0.000 0.967 305 S CA 0.586 58.684 58.200 -0.169 0.000 0.920 305 S CB -0.231 62.822 63.200 -0.245 0.000 0.773 305 S HN 0.706 nan 8.310 nan 0.000 0.529 306 E N 0.200 120.362 120.200 -0.064 0.000 2.562 306 E HA 0.398 4.802 4.350 0.091 0.000 0.214 306 E C -0.107 176.470 176.600 -0.039 0.000 0.979 306 E CA -0.247 56.136 56.400 -0.028 0.000 1.002 306 E CB 0.652 30.363 29.700 0.018 0.000 1.048 306 E HN 0.530 nan 8.360 nan 0.000 0.488 307 I N 1.907 122.455 120.570 -0.037 0.000 2.488 307 I HA 0.146 4.371 4.170 0.091 0.000 0.299 307 I C 0.159 176.259 176.117 -0.029 0.000 0.984 307 I CA -0.500 60.769 61.300 -0.053 0.000 1.250 307 I CB 1.039 39.008 38.000 -0.051 0.000 1.389 307 I HN -0.030 nan 8.210 nan 0.000 0.488 308 S N 6.215 121.892 115.700 -0.039 0.000 2.610 308 S HA 0.157 4.681 4.470 0.091 0.000 0.273 308 S C 0.774 175.373 174.600 -0.001 0.000 1.274 308 S CA -0.765 57.424 58.200 -0.018 0.000 1.023 308 S CB 1.718 64.904 63.200 -0.023 0.000 0.962 308 S HN 0.721 nan 8.310 nan 0.000 0.523 309 L N 2.461 123.689 121.223 0.009 0.000 2.081 309 L HA -0.020 4.375 4.340 0.091 0.000 0.212 309 L C 2.582 179.468 176.870 0.027 0.000 1.080 309 L CA 2.476 57.328 54.840 0.020 0.000 0.754 309 L CB -1.511 40.559 42.059 0.018 0.000 0.893 309 L HN 0.971 nan 8.230 nan 0.000 0.433 310 A N -1.865 120.968 122.820 0.022 0.000 1.902 310 A HA -0.211 4.163 4.320 0.091 0.000 0.217 310 A C 2.271 179.888 177.584 0.055 0.000 1.181 310 A CA 2.342 54.398 52.037 0.033 0.000 0.623 310 A CB -1.149 17.865 19.000 0.024 0.000 0.818 310 A HN 0.513 nan 8.150 nan 0.000 0.443 311 T N 0.199 114.780 114.554 0.044 0.000 2.701 311 T HA 0.026 4.430 4.350 0.091 0.000 0.263 311 T C 2.272 177.050 174.700 0.131 0.000 1.040 311 T CA 1.553 63.697 62.100 0.073 0.000 1.147 311 T CB -0.519 68.313 68.868 -0.060 0.000 0.865 311 T HN 0.599 nan 8.240 nan 0.000 0.426 312 A N 1.225 124.087 122.820 0.070 0.000 1.940 312 A HA -0.191 4.184 4.320 0.091 0.000 0.219 312 A C 2.193 179.840 177.584 0.106 0.000 1.176 312 A CA 1.601 53.693 52.037 0.092 0.000 0.631 312 A CB -0.602 18.432 19.000 0.057 0.000 0.814 312 A HN 0.551 nan 8.150 nan 0.000 0.446 313 Q N -0.711 119.138 119.800 0.082 0.000 2.389 313 Q HA 0.059 4.453 4.340 0.091 0.000 0.204 313 Q C 0.238 176.279 176.000 0.067 0.000 0.944 313 Q CA 0.008 55.849 55.803 0.064 0.000 0.908 313 Q CB 0.079 28.843 28.738 0.044 0.000 1.002 313 Q HN 0.501 nan 8.270 nan 0.000 0.493 314 K N 1.643 122.101 120.400 0.097 0.000 2.511 314 K HA -0.005 4.369 4.320 0.091 0.000 0.280 314 K C -0.282 176.340 176.600 0.036 0.000 1.008 314 K CA 0.667 57.001 56.287 0.078 0.000 1.050 314 K CB 0.440 33.018 32.500 0.131 0.000 0.889 314 K HN 0.053 nan 8.250 nan 0.000 0.484 315 R N 1.126 121.630 120.500 0.008 0.000 2.778 315 R HA 0.252 4.647 4.340 0.091 0.000 0.277 315 R C -0.018 176.260 176.300 -0.037 0.000 0.977 315 R CA -0.697 55.394 56.100 -0.015 0.000 0.950 315 R CB 1.890 32.187 30.300 -0.005 0.000 1.165 315 R HN 0.757 nan 8.270 nan 0.000 0.474 316 S N -0.147 115.521 115.700 -0.053 0.000 2.690 316 S HA 0.185 4.709 4.470 0.091 0.000 0.285 316 S C 1.008 175.587 174.600 -0.035 0.000 1.135 316 S CA -0.701 57.465 58.200 -0.057 0.000 1.020 316 S CB 1.173 64.326 63.200 -0.078 0.000 1.159 316 S HN 0.502 nan 8.310 nan 0.000 0.534 317 S N 1.613 117.294 115.700 -0.031 0.000 2.382 317 S HA -0.110 4.414 4.470 0.091 0.000 0.228 317 S C 1.299 175.888 174.600 -0.018 0.000 1.027 317 S CA 1.429 59.616 58.200 -0.021 0.000 0.991 317 S CB -0.842 62.347 63.200 -0.018 0.000 0.823 317 S HN 0.916 nan 8.310 nan 0.000 0.469 318 D N 0.594 120.981 120.400 -0.021 0.000 2.378 318 D HA 0.177 4.871 4.640 0.091 0.000 0.227 318 D C 1.332 177.623 176.300 -0.015 0.000 1.012 318 D CA 0.811 54.801 54.000 -0.017 0.000 0.905 318 D CB -0.757 40.032 40.800 -0.019 0.000 0.895 318 D HN 0.454 nan 8.370 nan 0.000 0.532 319 G N 0.304 109.094 108.800 -0.017 0.000 2.194 319 G HA2 -0.288 3.726 3.960 0.091 0.000 0.236 319 G HA3 -0.288 3.726 3.960 0.091 0.000 0.236 319 G C 0.397 175.289 174.900 -0.013 0.000 0.987 319 G CA 0.097 45.189 45.100 -0.013 0.000 0.635 319 G HN 0.656 nan 8.290 nan 0.000 0.520 320 R N 0.495 120.984 120.500 -0.019 0.000 2.553 320 R HA 0.738 5.132 4.340 0.091 0.000 0.263 320 R C 0.483 176.769 176.300 -0.024 0.000 1.066 320 R CA -0.927 55.162 56.100 -0.018 0.000 1.135 320 R CB 0.818 31.106 30.300 -0.021 0.000 1.148 320 R HN 0.229 nan 8.270 nan 0.000 0.558 321 L N 1.665 122.880 121.223 -0.013 0.000 2.485 321 L HA -0.029 4.366 4.340 0.091 0.000 0.275 321 L C 2.068 178.899 176.870 -0.065 0.000 1.207 321 L CA -0.075 54.760 54.840 -0.008 0.000 0.855 321 L CB 0.262 42.341 42.059 0.033 0.000 1.114 321 L HN 0.584 nan 8.230 nan 0.000 0.485 322 L N 2.461 123.612 121.223 -0.119 0.000 2.017 322 L HA -0.101 4.294 4.340 0.091 0.000 0.208 322 L C 0.511 177.055 176.870 -0.542 0.000 1.073 322 L CA 1.592 56.226 54.840 -0.344 0.000 0.745 322 L CB 0.068 41.864 42.059 -0.438 0.000 0.894 322 L HN 0.413 nan 8.230 nan 0.000 0.432 323 F N 0.698 120.655 119.950 0.013 0.000 2.329 323 F HA 0.179 4.760 4.527 0.091 0.000 0.362 323 F C 1.084 176.891 175.800 0.011 0.000 1.113 323 F CA -0.517 57.492 58.000 0.015 0.000 1.212 323 F CB 0.066 39.075 39.000 0.015 0.000 1.509 323 F HN 0.152 nan 8.300 nan 0.000 0.546 324 N N 0.844 119.587 118.700 0.071 0.000 2.187 324 N HA 0.291 5.085 4.740 0.091 0.000 0.212 324 N C 0.110 175.640 175.510 0.034 0.000 1.152 324 N CA -0.300 52.777 53.050 0.044 0.000 0.872 324 N CB 0.715 39.202 38.487 0.001 0.000 1.025 324 N HN 0.352 nan 8.380 nan 0.000 0.514 325 A N 1.168 124.025 122.820 0.062 0.000 2.774 325 A HA 0.530 4.905 4.320 0.091 0.000 0.326 325 A C 0.596 178.201 177.584 0.035 0.000 1.478 325 A CA -0.602 51.459 52.037 0.040 0.000 1.099 325 A CB -0.278 18.767 19.000 0.075 0.000 1.148 325 A HN 0.338 nan 8.150 nan 0.000 0.519 326 G N 1.836 110.629 108.800 -0.011 0.000 2.349 326 G HA2 0.336 4.350 3.960 0.091 0.000 0.281 326 G HA3 0.336 4.350 3.960 0.091 0.000 0.281 326 G C 0.069 174.912 174.900 -0.095 0.000 1.182 326 G CA -0.476 44.600 45.100 -0.041 0.000 0.899 326 G HN 0.734 nan 8.290 nan 0.000 0.455 327 N N 1.663 120.334 118.700 -0.048 0.000 2.468 327 N HA 0.081 4.876 4.740 0.091 0.000 0.265 327 N C 1.051 176.477 175.510 -0.140 0.000 1.199 327 N CA -0.234 52.810 53.050 -0.010 0.000 0.928 327 N CB 0.443 38.961 38.487 0.052 0.000 1.059 327 N HN 0.500 nan 8.380 nan 0.000 0.467 328 I N 1.004 121.453 120.570 -0.202 0.000 3.816 328 I HA 0.475 4.699 4.170 0.091 0.000 0.334 328 I C 0.507 176.559 176.117 -0.107 0.000 1.551 328 I CA -0.719 60.337 61.300 -0.408 0.000 1.153 328 I CB -0.200 37.367 38.000 -0.722 0.000 1.197 328 I HN 0.514 nan 8.210 nan 0.000 0.439 329 A N 1.594 124.424 122.820 0.017 0.000 2.560 329 A HA -0.280 4.094 4.320 0.091 0.000 0.299 329 A C -0.480 176.963 177.584 -0.234 0.000 1.484 329 A CA 1.026 53.017 52.037 -0.078 0.000 0.749 329 A CB -2.682 16.339 19.000 0.036 0.000 1.072 329 A HN 0.823 nan 8.150 nan 0.000 0.426 330 N N 0.635 119.190 118.700 -0.241 0.000 2.577 330 N HA 0.553 5.348 4.740 0.091 0.000 0.275 330 N C -0.807 174.818 175.510 0.192 0.000 1.091 330 N CA -0.510 52.551 53.050 0.018 0.000 0.843 330 N CB 0.972 39.516 38.487 0.095 0.000 1.295 330 N HN 0.507 nan 8.380 nan 0.000 0.530 331 H N 0.707 120.027 119.070 0.416 0.000 2.771 331 H HA 0.474 5.085 4.556 0.091 0.000 0.367 331 H C -1.168 174.308 175.328 0.246 0.000 1.172 331 H CA -0.688 55.534 56.048 0.290 0.000 1.186 331 H CB 1.583 31.332 29.762 -0.022 0.000 1.790 331 H HN 0.382 nan 8.280 nan 0.000 0.556 332 F N 1.686 121.618 119.950 -0.030 0.000 2.493 332 F HA 0.565 5.146 4.527 0.090 0.000 0.329 332 F C -1.834 173.853 175.800 -0.188 0.000 1.126 332 F CA -0.701 57.204 58.000 -0.158 0.000 0.937 332 F CB 0.916 39.657 39.000 -0.433 0.000 1.146 332 F HN 0.355 nan 8.300 nan 0.000 0.442 333 F N 3.002 122.720 119.950 -0.387 0.000 2.578 333 F HA 0.451 5.032 4.527 0.090 0.000 0.311 333 F C 0.064 175.497 175.800 -0.612 0.000 1.094 333 F CA -1.139 56.752 58.000 -0.183 0.000 0.923 333 F CB 2.514 41.590 39.000 0.126 0.000 1.230 333 F HN 0.560 nan 8.300 nan 0.000 0.450 334 T N -1.371 113.024 114.554 -0.264 0.000 2.918 334 T HA 0.322 4.727 4.350 0.091 0.000 0.283 334 T C 0.845 175.317 174.700 -0.380 0.000 1.001 334 T CA -0.744 60.978 62.100 -0.630 0.000 1.041 334 T CB 1.681 70.020 68.868 -0.882 0.000 1.028 334 T HN 0.341 nan 8.240 nan 0.000 0.511 335 V N 2.330 121.955 119.914 -0.482 0.000 2.343 335 V HA -0.043 4.131 4.120 0.091 0.000 0.247 335 V C -0.583 175.390 176.094 -0.202 0.000 1.051 335 V CA 1.476 63.614 62.300 -0.270 0.000 1.036 335 V CB -1.609 30.093 31.823 -0.200 0.000 0.654 335 V HN 0.753 nan 8.190 nan 0.000 0.451 336 P HA -0.172 nan 4.420 nan 0.000 0.216 336 P C 1.744 179.052 177.300 0.014 0.000 1.153 336 P CA 1.307 64.354 63.100 -0.089 0.000 0.848 336 P CB -0.135 31.522 31.700 -0.071 0.000 0.787 337 F N 0.386 120.249 119.950 -0.145 0.000 2.134 337 F HA -0.152 4.430 4.527 0.091 0.000 0.299 337 F C 1.857 177.608 175.800 -0.081 0.000 1.097 337 F CA 1.396 59.363 58.000 -0.056 0.000 1.264 337 F CB -1.171 37.814 39.000 -0.025 0.000 1.001 337 F HN -0.235 nan 8.300 nan 0.000 0.479 338 L N -0.083 120.977 121.223 -0.272 0.000 2.141 338 L HA -0.184 4.211 4.340 0.091 0.000 0.209 338 L C 2.584 179.304 176.870 -0.250 0.000 1.094 338 L CA 1.306 55.924 54.840 -0.370 0.000 0.763 338 L CB -0.671 41.255 42.059 -0.222 0.000 0.908 338 L HN 0.096 nan 8.230 nan 0.000 0.437 339 R N 0.777 121.177 120.500 -0.166 0.000 2.091 339 R HA -0.182 4.212 4.340 0.091 0.000 0.238 339 R C 1.697 177.902 176.300 -0.159 0.000 1.136 339 R CA 1.895 57.915 56.100 -0.133 0.000 0.959 339 R CB -0.603 29.644 30.300 -0.088 0.000 0.856 339 R HN 0.269 nan 8.270 nan 0.000 0.437 340 D N -0.503 119.807 120.400 -0.149 0.000 2.183 340 D HA -0.071 4.624 4.640 0.091 0.000 0.203 340 D C 1.880 177.970 176.300 -0.350 0.000 0.969 340 D CA 1.165 55.023 54.000 -0.238 0.000 0.842 340 D CB -0.027 40.716 40.800 -0.095 0.000 0.957 340 D HN 0.119 nan 8.370 nan 0.000 0.484 341 V N 0.673 120.420 119.914 -0.277 0.000 2.358 341 V HA -0.180 3.994 4.120 0.091 0.000 0.246 341 V C 2.598 178.534 176.094 -0.263 0.000 1.047 341 V CA 0.984 63.105 62.300 -0.300 0.000 1.035 341 V CB -0.257 31.178 31.823 -0.647 0.000 0.658 341 V HN 0.056 nan 8.190 nan 0.000 0.452 342 V N 0.407 120.194 119.914 -0.211 0.000 2.427 342 V HA -0.209 3.965 4.120 0.091 0.000 0.248 342 V C 1.791 177.804 176.094 -0.135 0.000 1.051 342 V CA 2.299 64.523 62.300 -0.127 0.000 1.048 342 V CB -0.818 30.946 31.823 -0.098 0.000 0.666 342 V HN 0.644 nan 8.190 nan 0.000 0.456 343 N N -1.590 117.001 118.700 -0.181 0.000 2.325 343 N HA 0.104 4.899 4.740 0.091 0.000 0.182 343 N C 1.032 176.404 175.510 -0.230 0.000 1.088 343 N CA 0.255 53.200 53.050 -0.174 0.000 0.879 343 N CB 1.107 39.500 38.487 -0.157 0.000 0.983 343 N HN 0.279 nan 8.380 nan 0.000 0.471 344 V N -1.052 118.652 119.914 -0.350 0.000 3.442 344 V HA 0.027 4.201 4.120 0.091 0.000 0.205 344 V C 0.939 176.786 176.094 -0.412 0.000 1.320 344 V CA 0.111 62.144 62.300 -0.446 0.000 1.306 344 V CB -0.517 30.877 31.823 -0.715 0.000 1.267 344 V HN 0.107 nan 8.190 nan 0.000 0.538 345 Y N 0.746 120.806 120.300 -0.400 0.000 2.224 345 Y HA -0.154 4.450 4.550 0.090 0.000 0.289 345 Y C 2.708 178.360 175.900 -0.414 0.000 1.146 345 Y CA 1.293 59.003 58.100 -0.650 0.000 1.182 345 Y CB -0.055 37.781 38.460 -1.041 0.000 0.983 345 Y HN 0.242 nan 8.280 nan 0.000 0.524 346 E N 0.975 121.097 120.200 -0.130 0.000 2.113 346 E HA -0.240 4.164 4.350 0.091 0.000 0.210 346 E C -0.712 175.884 176.600 -0.007 0.000 1.040 346 E CA 1.962 58.325 56.400 -0.062 0.000 0.847 346 E CB -1.382 28.303 29.700 -0.025 0.000 0.755 346 E HN 0.322 nan 8.360 nan 0.000 0.459 347 P HA -0.105 nan 4.420 nan 0.000 0.221 347 P C 0.804 178.160 177.300 0.093 0.000 1.145 347 P CA 1.301 64.445 63.100 0.072 0.000 0.795 347 P CB -0.129 31.602 31.700 0.051 0.000 0.775 348 Q N -1.302 118.534 119.800 0.059 0.000 2.403 348 Q HA 0.105 4.499 4.340 0.091 0.000 0.203 348 Q C 0.329 176.414 176.000 0.142 0.000 0.932 348 Q CA -0.045 55.830 55.803 0.120 0.000 0.945 348 Q CB -0.091 28.731 28.738 0.140 0.000 1.045 348 Q HN 0.325 nan 8.270 nan 0.000 0.511 349 L N 2.062 123.331 121.223 0.077 0.000 2.367 349 L HA 0.080 4.474 4.340 0.091 0.000 0.275 349 L C 0.426 177.207 176.870 -0.147 0.000 1.129 349 L CA -0.192 54.651 54.840 0.006 0.000 0.839 349 L CB 0.526 42.571 42.059 -0.023 0.000 1.133 349 L HN 0.085 nan 8.230 nan 0.000 0.453 350 Q N 1.597 121.285 119.800 -0.186 0.000 2.205 350 Q HA 0.330 4.725 4.340 0.091 0.000 0.249 350 Q C -0.808 174.918 176.000 -0.457 0.000 0.948 350 Q CA -0.634 54.994 55.803 -0.293 0.000 0.895 350 Q CB 1.600 30.187 28.738 -0.253 0.000 1.249 350 Q HN 0.461 nan 8.270 nan 0.000 0.458 351 H N 0.559 119.412 119.070 -0.361 0.000 2.548 351 H HA 0.223 4.833 4.556 0.090 0.000 0.331 351 H C -0.301 174.751 175.328 -0.461 0.000 1.093 351 H CA -0.122 55.705 56.048 -0.368 0.000 1.367 351 H CB 0.726 30.292 29.762 -0.327 0.000 1.455 351 H HN 0.299 nan 8.280 nan 0.000 0.519 352 H N 2.056 120.933 119.070 -0.322 0.000 2.473 352 H HA 0.254 4.864 4.556 0.091 0.000 0.327 352 H C -0.495 174.733 175.328 -0.165 0.000 1.105 352 H CA -0.605 55.234 56.048 -0.349 0.000 1.280 352 H CB 1.473 30.769 29.762 -0.777 0.000 1.450 352 H HN 0.260 nan 8.280 nan 0.000 0.492 353 V N 2.033 121.945 119.914 -0.003 0.000 2.435 353 V HA 0.511 4.685 4.120 0.091 0.000 0.290 353 V C 0.098 176.236 176.094 0.073 0.000 1.030 353 V CA -0.735 61.597 62.300 0.053 0.000 0.881 353 V CB 1.377 33.272 31.823 0.120 0.000 0.983 353 V HN 0.885 nan 8.190 nan 0.000 0.445 354 A N 4.032 126.911 122.820 0.099 0.000 2.335 354 A HA 0.670 5.044 4.320 0.091 0.000 0.304 354 A C -0.503 177.165 177.584 0.139 0.000 1.118 354 A CA -0.651 51.448 52.037 0.103 0.000 0.757 354 A CB 1.017 20.074 19.000 0.096 0.000 1.188 354 A HN 0.803 nan 8.150 nan 0.000 0.460 355 Q N 1.658 121.562 119.800 0.173 0.000 2.332 355 Q HA 0.376 4.770 4.340 0.091 0.000 0.263 355 Q C -0.349 175.744 176.000 0.155 0.000 0.979 355 Q CA 0.363 56.312 55.803 0.243 0.000 0.885 355 Q CB 0.924 29.852 28.738 0.317 0.000 1.218 355 Q HN 0.553 nan 8.270 nan 0.000 0.405 356 K N 1.822 122.290 120.400 0.113 0.000 2.509 356 K HA 0.411 4.786 4.320 0.091 0.000 0.266 356 K C -1.175 175.454 176.600 0.048 0.000 0.987 356 K CA -0.912 55.418 56.287 0.071 0.000 0.868 356 K CB 1.876 34.403 32.500 0.046 0.000 1.421 356 K HN 0.367 nan 8.250 nan 0.000 0.444 357 K N 1.823 122.257 120.400 0.056 0.000 2.292 357 K HA 0.423 4.797 4.320 0.091 0.000 0.270 357 K C -0.434 176.199 176.600 0.055 0.000 1.062 357 K CA -0.346 55.976 56.287 0.059 0.000 0.916 357 K CB 0.376 32.918 32.500 0.071 0.000 1.166 357 K HN 0.339 nan 8.250 nan 0.000 0.458 358 I N 5.045 125.647 120.570 0.052 0.000 2.362 358 I HA 0.260 4.484 4.170 0.091 0.000 0.289 358 I C -2.311 173.907 176.117 0.170 0.000 0.994 358 I CA -2.659 58.684 61.300 0.071 0.000 1.158 358 I CB 1.481 39.495 38.000 0.023 0.000 1.315 358 I HN 0.295 nan 8.210 nan 0.000 0.451 359 P HA 0.118 nan 4.420 nan 0.000 0.266 359 P C -1.458 175.972 177.300 0.216 0.000 1.195 359 P CA 0.288 63.467 63.100 0.131 0.000 0.768 359 P CB 0.246 31.973 31.700 0.046 0.000 0.838 360 Y N -0.616 119.690 120.300 0.009 0.000 2.705 360 Y HA 0.674 5.279 4.550 0.090 0.000 0.332 360 Y C -1.547 174.366 175.900 0.023 0.000 1.221 360 Y CA -1.556 56.557 58.100 0.022 0.000 1.059 360 Y CB 0.612 39.090 38.460 0.029 0.000 1.298 360 Y HN 0.018 nan 8.280 nan 0.000 0.459 361 V N 2.271 122.234 119.914 0.082 0.000 2.427 361 V HA 0.358 4.533 4.120 0.091 0.000 0.286 361 V C -0.485 175.732 176.094 0.205 0.000 1.034 361 V CA -0.530 61.763 62.300 -0.012 0.000 0.893 361 V CB 0.771 32.562 31.823 -0.054 0.000 0.982 361 V HN 0.872 nan 8.190 nan 0.000 0.452 362 D N 2.446 122.902 120.400 0.094 0.000 2.506 362 D HA 0.228 4.923 4.640 0.091 0.000 0.272 362 D C 1.176 177.659 176.300 0.304 0.000 1.214 362 D CA -0.198 53.948 54.000 0.243 0.000 1.067 362 D CB 0.449 41.330 40.800 0.136 0.000 1.117 362 D HN 0.312 nan 8.370 nan 0.000 0.578 363 T N -0.697 113.992 114.554 0.226 0.000 2.665 363 T HA -0.160 4.244 4.350 0.091 0.000 0.268 363 T C 1.341 176.165 174.700 0.207 0.000 1.035 363 T CA 1.340 63.550 62.100 0.184 0.000 1.151 363 T CB -0.288 68.640 68.868 0.100 0.000 0.862 363 T HN 0.411 nan 8.240 nan 0.000 0.438 364 Q N 0.612 120.499 119.800 0.145 0.000 2.491 364 Q HA 0.176 4.570 4.340 0.091 0.000 0.214 364 Q C 1.455 177.521 176.000 0.110 0.000 0.970 364 Q CA 0.469 56.338 55.803 0.109 0.000 0.960 364 Q CB -0.729 28.044 28.738 0.059 0.000 0.996 364 Q HN 0.705 nan 8.270 nan 0.000 0.524 365 G N 1.439 110.348 108.800 0.182 0.000 2.273 365 G HA2 -0.234 3.781 3.960 0.091 0.000 0.280 365 G HA3 -0.234 3.781 3.960 0.091 0.000 0.280 365 G C -0.180 174.666 174.900 -0.090 0.000 1.047 365 G CA 0.107 45.212 45.100 0.009 0.000 0.869 365 G HN 0.234 nan 8.290 nan 0.000 0.502 366 Q N -1.040 118.725 119.800 -0.058 0.000 2.309 366 Q HA 0.626 5.020 4.340 0.091 0.000 0.264 366 Q C 0.083 175.987 176.000 -0.160 0.000 1.008 366 Q CA -1.165 54.581 55.803 -0.096 0.000 0.853 366 Q CB 2.197 30.896 28.738 -0.065 0.000 1.314 366 Q HN 0.343 nan 8.270 nan 0.000 0.448 367 L N 2.872 123.997 121.223 -0.163 0.000 2.380 367 L HA 0.398 4.792 4.340 0.091 0.000 0.273 367 L C -0.813 175.908 176.870 -0.248 0.000 1.138 367 L CA 0.446 55.167 54.840 -0.199 0.000 0.832 367 L CB 0.261 42.238 42.059 -0.137 0.000 1.124 367 L HN 0.536 nan 8.230 nan 0.000 0.454 368 I N 4.741 125.073 120.570 -0.396 0.000 2.686 368 I HA 0.365 4.589 4.170 0.091 0.000 0.295 368 I C -0.596 175.373 176.117 -0.247 0.000 1.114 368 I CA -0.837 60.229 61.300 -0.389 0.000 1.038 368 I CB 1.946 39.554 38.000 -0.654 0.000 1.238 368 I HN 0.455 nan 8.210 nan 0.000 0.420 369 K N 6.353 126.703 120.400 -0.084 0.000 2.389 369 K HA 0.396 4.771 4.320 0.091 0.000 0.261 369 K C -2.413 174.230 176.600 0.071 0.000 1.014 369 K CA -1.558 54.736 56.287 0.012 0.000 0.920 369 K CB 1.335 33.838 32.500 0.005 0.000 1.149 369 K HN 0.329 nan 8.250 nan 0.000 0.444 370 P HA -0.056 nan 4.420 nan 0.000 0.267 370 P C -0.233 177.129 177.300 0.103 0.000 1.200 370 P CA 0.117 63.318 63.100 0.168 0.000 0.772 370 P CB 0.800 32.622 31.700 0.205 0.000 0.855 371 D N 1.372 121.827 120.400 0.092 0.000 2.327 371 D HA 0.011 4.706 4.640 0.091 0.000 0.205 371 D C 0.075 176.420 176.300 0.075 0.000 0.989 371 D CA 0.763 54.804 54.000 0.070 0.000 0.873 371 D CB 0.337 41.172 40.800 0.058 0.000 0.955 371 D HN 0.360 nan 8.370 nan 0.000 0.515 372 K N 0.644 121.098 120.400 0.091 0.000 2.267 372 K HA 0.488 4.862 4.320 0.091 0.000 0.246 372 K C -2.812 173.866 176.600 0.130 0.000 0.954 372 K CA -2.208 54.141 56.287 0.102 0.000 0.824 372 K CB 2.125 34.686 32.500 0.101 0.000 1.167 372 K HN -0.191 nan 8.250 nan 0.000 0.431 373 P HA -0.039 nan 4.420 nan 0.000 0.264 373 P C -0.370 177.076 177.300 0.243 0.000 1.193 373 P CA 0.175 63.396 63.100 0.202 0.000 0.763 373 P CB 0.407 32.282 31.700 0.293 0.000 0.810 374 N N 1.712 120.411 118.700 -0.003 0.000 2.197 374 N HA 0.168 4.962 4.740 0.091 0.000 0.201 374 N C 0.615 175.652 175.510 -0.789 0.000 1.148 374 N CA 0.077 53.006 53.050 -0.201 0.000 0.883 374 N CB 0.644 39.011 38.487 -0.201 0.000 1.012 374 N HN 0.454 nan 8.380 nan 0.000 0.507 375 G N 0.442 108.714 108.800 -0.880 0.000 2.650 375 G HA2 0.590 4.604 3.960 0.091 0.000 0.310 375 G HA3 0.590 4.604 3.960 0.091 0.000 0.310 375 G C -1.621 172.972 174.900 -0.511 0.000 1.270 375 G CA -0.618 43.883 45.100 -0.998 0.000 0.810 375 G HN 0.262 nan 8.290 nan 0.000 0.493 376 I N -2.604 117.842 120.570 -0.206 0.000 3.042 376 I HA 0.879 5.103 4.170 0.091 0.000 0.310 376 I C -1.073 175.058 176.117 0.023 0.000 1.117 376 I CA -1.173 60.138 61.300 0.020 0.000 1.003 376 I CB 2.727 40.819 38.000 0.153 0.000 1.228 376 I HN 0.542 nan 8.210 nan 0.000 0.443 377 K N 4.332 124.762 120.400 0.050 0.000 2.443 377 K HA 0.604 4.978 4.320 0.091 0.000 0.252 377 K C -1.683 174.932 176.600 0.025 0.000 0.933 377 K CA -0.713 55.593 56.287 0.032 0.000 0.792 377 K CB 1.987 34.511 32.500 0.040 0.000 1.185 377 K HN 0.820 nan 8.250 nan 0.000 0.425 378 M N 2.819 122.406 119.600 -0.022 0.000 2.363 378 M HA 0.373 4.907 4.480 0.091 0.000 0.343 378 M C -0.718 175.587 176.300 0.009 0.000 1.165 378 M CA -0.349 54.911 55.300 -0.067 0.000 1.046 378 M CB 1.809 34.218 32.600 -0.318 0.000 1.648 378 M HN 0.524 nan 8.290 nan 0.000 0.452 379 E N 1.409 121.643 120.200 0.056 0.000 2.372 379 E HA 0.422 4.826 4.350 0.091 0.000 0.279 379 E C -1.552 174.988 176.600 -0.101 0.000 0.946 379 E CA -0.905 55.518 56.400 0.040 0.000 0.769 379 E CB 3.116 32.849 29.700 0.054 0.000 1.230 379 E HN 0.487 nan 8.360 nan 0.000 0.442 380 K N 1.182 121.523 120.400 -0.097 0.000 2.118 380 K HA 0.537 4.911 4.320 0.091 0.000 0.254 380 K C -1.105 175.462 176.600 -0.055 0.000 0.961 380 K CA -0.653 55.521 56.287 -0.189 0.000 0.876 380 K CB 0.933 33.318 32.500 -0.191 0.000 1.077 380 K HN 0.189 nan 8.250 nan 0.000 0.440 381 F N 1.030 120.850 119.950 -0.217 0.000 2.469 381 F HA 0.196 4.777 4.527 0.090 0.000 0.332 381 F C 1.174 176.678 175.800 -0.493 0.000 1.103 381 F CA -1.443 56.224 58.000 -0.555 0.000 0.979 381 F CB 1.367 39.725 39.000 -1.069 0.000 1.137 381 F HN 0.235 nan 8.300 nan 0.000 0.463 382 V N 4.394 124.150 119.914 -0.264 0.000 2.469 382 V HA -0.278 3.896 4.120 0.091 0.000 0.251 382 V C 1.747 177.864 176.094 0.038 0.000 1.064 382 V CA 2.105 64.400 62.300 -0.008 0.000 1.066 382 V CB -0.697 31.189 31.823 0.104 0.000 0.667 382 V HN 0.626 nan 8.190 nan 0.000 0.461 383 F N -0.829 119.071 119.950 -0.083 0.000 2.811 383 F HA 0.311 4.893 4.527 0.091 0.000 0.301 383 F C 1.432 176.815 175.800 -0.696 0.000 1.151 383 F CA -0.222 57.294 58.000 -0.807 0.000 1.412 383 F CB -1.160 37.215 39.000 -1.042 0.000 1.113 383 F HN 0.138 nan 8.300 nan 0.000 0.579 384 D N 1.787 122.161 120.400 -0.044 0.000 2.378 384 D HA -0.028 4.666 4.640 0.091 0.000 0.227 384 D C 2.003 178.256 176.300 -0.078 0.000 1.012 384 D CA 0.915 54.929 54.000 0.024 0.000 0.905 384 D CB -0.238 40.612 40.800 0.084 0.000 0.895 384 D HN 0.644 nan 8.370 nan 0.000 0.532 385 I N -4.060 116.464 120.570 -0.076 0.000 3.883 385 I HA 0.061 4.285 4.170 0.091 0.000 0.326 385 I C 1.314 177.576 176.117 0.240 0.000 1.283 385 I CA -0.133 61.174 61.300 0.011 0.000 1.161 385 I CB -0.116 37.705 38.000 -0.298 0.000 1.012 385 I HN -0.307 nan 8.210 nan 0.000 0.421 386 F N 3.128 123.113 119.950 0.059 0.000 2.126 386 F HA -0.239 4.342 4.527 0.091 0.000 0.299 386 F C 2.853 178.537 175.800 -0.194 0.000 1.096 386 F CA 1.715 59.691 58.000 -0.040 0.000 1.255 386 F CB -1.306 37.505 39.000 -0.314 0.000 0.997 386 F HN 0.402 nan 8.300 nan 0.000 0.479 387 Q N -0.528 119.180 119.800 -0.154 0.000 2.248 387 Q HA -0.231 4.164 4.340 0.091 0.000 0.208 387 Q C 1.607 177.344 176.000 -0.439 0.000 0.984 387 Q CA 2.003 57.578 55.803 -0.380 0.000 0.875 387 Q CB -1.088 27.279 28.738 -0.620 0.000 0.910 387 Q HN 0.431 nan 8.270 nan 0.000 0.433 388 F N 1.086 120.992 119.950 -0.073 0.000 2.776 388 F HA 0.376 4.957 4.527 0.090 0.000 0.300 388 F C 1.254 177.001 175.800 -0.088 0.000 1.116 388 F CA -0.434 57.408 58.000 -0.263 0.000 1.375 388 F CB 0.209 38.707 39.000 -0.836 0.000 1.109 388 F HN 0.067 nan 8.300 nan 0.000 0.585 389 A N 1.005 123.853 122.820 0.047 0.000 2.483 389 A HA 0.060 4.434 4.320 0.091 0.000 0.238 389 A C 1.331 178.842 177.584 -0.121 0.000 1.070 389 A CA -0.126 51.722 52.037 -0.314 0.000 0.770 389 A CB 0.395 19.264 19.000 -0.220 0.000 1.008 389 A HN 0.400 nan 8.150 nan 0.000 0.497 390 K N -0.005 120.296 120.400 -0.166 0.000 2.243 390 K HA 0.038 4.413 4.320 0.091 0.000 0.201 390 K C 0.151 176.748 176.600 -0.005 0.000 1.051 390 K CA 0.818 57.090 56.287 -0.025 0.000 0.970 390 K CB 0.162 32.662 32.500 0.001 0.000 0.755 390 K HN 0.429 nan 8.250 nan 0.000 0.465 391 K N 0.669 121.043 120.400 -0.044 0.000 2.716 391 K HA 0.150 4.524 4.320 0.091 0.000 0.249 391 K C -1.999 174.575 176.600 -0.043 0.000 1.004 391 K CA -0.479 55.793 56.287 -0.025 0.000 0.968 391 K CB 0.559 33.037 32.500 -0.037 0.000 1.214 391 K HN -0.110 nan 8.250 nan 0.000 0.476 392 F N 4.568 124.381 119.950 -0.229 0.000 2.408 392 F HA 0.542 5.123 4.527 0.090 0.000 0.344 392 F C -0.273 175.302 175.800 -0.375 0.000 1.112 392 F CA -0.558 57.239 58.000 -0.338 0.000 1.096 392 F CB 0.885 39.601 39.000 -0.473 0.000 1.129 392 F HN 0.170 nan 8.300 nan 0.000 0.486 393 V N 3.900 123.172 119.914 -1.069 0.000 3.074 393 V HA 0.870 5.044 4.120 0.091 0.000 0.314 393 V C -1.383 174.191 176.094 -0.866 0.000 1.117 393 V CA -1.005 60.849 62.300 -0.743 0.000 1.014 393 V CB 1.450 33.046 31.823 -0.378 0.000 1.057 393 V HN 0.591 nan 8.190 nan 0.000 0.438 394 V N 2.151 121.854 119.914 -0.351 0.000 2.588 394 V HA 0.503 4.677 4.120 0.091 0.000 0.304 394 V C -1.407 174.660 176.094 -0.046 0.000 1.042 394 V CA -0.440 61.737 62.300 -0.206 0.000 0.877 394 V CB 1.698 33.441 31.823 -0.133 0.000 0.996 394 V HN 0.928 nan 8.190 nan 0.000 0.425 395 Y N 3.148 123.299 120.300 -0.248 0.000 2.338 395 Y HA 0.488 5.092 4.550 0.090 0.000 0.328 395 Y C 0.014 175.712 175.900 -0.338 0.000 0.965 395 Y CA -0.765 57.055 58.100 -0.467 0.000 1.208 395 Y CB 1.463 39.670 38.460 -0.422 0.000 1.132 395 Y HN 0.770 nan 8.280 nan 0.000 0.469 396 E N 5.614 125.452 120.200 -0.604 0.000 2.200 396 E HA 0.578 4.982 4.350 0.091 0.000 0.283 396 E C -1.101 175.166 176.600 -0.555 0.000 1.015 396 E CA -0.625 55.504 56.400 -0.452 0.000 0.819 396 E CB 0.945 30.477 29.700 -0.280 0.000 1.081 396 E HN 0.551 nan 8.360 nan 0.000 0.397 397 V N 1.468 121.162 119.914 -0.367 0.000 3.155 397 V HA 0.563 4.737 4.120 0.091 0.000 0.313 397 V C -0.450 175.565 176.094 -0.132 0.000 1.162 397 V CA -1.157 60.986 62.300 -0.260 0.000 1.048 397 V CB 1.287 32.997 31.823 -0.188 0.000 1.092 397 V HN 0.583 nan 8.190 nan 0.000 0.447 398 L N 1.424 122.607 121.223 -0.068 0.000 2.326 398 L HA 0.535 4.930 4.340 0.091 0.000 0.278 398 L C 1.813 178.693 176.870 0.018 0.000 1.092 398 L CA -0.393 54.434 54.840 -0.022 0.000 0.810 398 L CB 1.046 43.103 42.059 -0.003 0.000 1.153 398 L HN 0.850 nan 8.230 nan 0.000 0.439 399 R N 2.380 122.904 120.500 0.041 0.000 2.094 399 R HA -0.184 4.210 4.340 0.091 0.000 0.239 399 R C 1.902 178.240 176.300 0.064 0.000 1.137 399 R CA 2.104 58.266 56.100 0.102 0.000 0.943 399 R CB -0.050 30.314 30.300 0.106 0.000 0.850 399 R HN 0.843 nan 8.270 nan 0.000 0.433 400 E N -0.062 120.154 120.200 0.026 0.000 2.331 400 E HA -0.207 4.197 4.350 0.091 0.000 0.199 400 E C 0.533 177.132 176.600 -0.000 0.000 1.008 400 E CA 1.368 57.766 56.400 -0.003 0.000 0.843 400 E CB -0.101 29.596 29.700 -0.005 0.000 0.761 400 E HN 0.453 nan 8.360 nan 0.000 0.507 401 D N 0.668 121.091 120.400 0.037 0.000 2.338 401 D HA 0.058 4.753 4.640 0.091 0.000 0.208 401 D C 1.066 177.405 176.300 0.064 0.000 0.997 401 D CA 0.480 54.521 54.000 0.069 0.000 0.880 401 D CB 0.412 41.275 40.800 0.106 0.000 0.980 401 D HN 0.377 nan 8.370 nan 0.000 0.509 402 E N -1.137 119.103 120.200 0.067 0.000 2.639 402 E HA 0.093 4.497 4.350 0.091 0.000 0.225 402 E C -0.484 176.219 176.600 0.172 0.000 0.921 402 E CA -0.226 56.226 56.400 0.086 0.000 1.184 402 E CB 1.622 31.358 29.700 0.060 0.000 1.160 402 E HN -0.020 nan 8.360 nan 0.000 0.547 403 F N 1.568 121.495 119.950 -0.040 0.000 2.671 403 F HA 0.454 5.036 4.527 0.092 0.000 0.332 403 F C -1.291 174.480 175.800 -0.049 0.000 1.189 403 F CA -0.931 57.046 58.000 -0.039 0.000 0.988 403 F CB 2.058 41.036 39.000 -0.036 0.000 1.258 403 F HN -0.258 nan 8.300 nan 0.000 0.471 404 S N 8.537 123.960 115.700 -0.461 0.000 2.461 404 S HA 0.451 4.975 4.470 0.091 0.000 0.216 404 S C -3.089 171.225 174.600 -0.476 0.000 1.201 404 S CA -1.024 56.864 58.200 -0.520 0.000 1.171 404 S CB 0.843 63.879 63.200 -0.274 0.000 1.169 404 S HN 0.452 nan 8.310 nan 0.000 0.456 405 P HA 0.258 nan 4.420 nan 0.000 0.277 405 P C -0.842 176.304 177.300 -0.256 0.000 1.240 405 P CA -0.655 62.229 63.100 -0.360 0.000 0.798 405 P CB 0.893 32.387 31.700 -0.343 0.000 0.979 406 L N 3.637 124.747 121.223 -0.188 0.000 2.301 406 L HA 0.236 4.631 4.340 0.091 0.000 0.278 406 L C 0.838 177.596 176.870 -0.187 0.000 1.022 406 L CA -0.374 54.343 54.840 -0.204 0.000 0.854 406 L CB 0.856 42.784 42.059 -0.218 0.000 1.226 406 L HN 0.351 nan 8.230 nan 0.000 0.429 407 K N 1.943 122.236 120.400 -0.178 0.000 2.462 407 K HA 0.296 4.670 4.320 0.091 0.000 0.201 407 K C -0.043 176.468 176.600 -0.148 0.000 1.268 407 K CA 0.075 56.276 56.287 -0.144 0.000 0.933 407 K CB 0.644 33.074 32.500 -0.116 0.000 1.162 407 K HN 0.471 nan 8.250 nan 0.000 0.527 408 N N 0.327 118.932 118.700 -0.159 0.000 2.404 408 N HA 0.308 5.103 4.740 0.091 0.000 0.297 408 N C 0.720 176.133 175.510 -0.161 0.000 1.163 408 N CA 0.070 53.036 53.050 -0.140 0.000 0.864 408 N CB 1.549 39.968 38.487 -0.114 0.000 1.247 408 N HN -0.108 nan 8.380 nan 0.000 0.510 409 A N 0.400 123.144 122.820 -0.126 0.000 1.863 409 A HA -0.175 4.199 4.320 0.091 0.000 0.218 409 A C 0.203 177.732 177.584 -0.092 0.000 1.233 409 A CA 1.995 53.968 52.037 -0.106 0.000 0.655 409 A CB -0.250 18.710 19.000 -0.067 0.000 0.839 409 A HN 0.729 nan 8.150 nan 0.000 0.454 410 D N -3.487 116.866 120.400 -0.079 0.000 2.885 410 D HA 0.080 4.774 4.640 0.091 0.000 0.146 410 D C -0.076 176.184 176.300 -0.066 0.000 1.085 410 D CA 0.846 54.804 54.000 -0.070 0.000 1.587 410 D CB -0.210 40.570 40.800 -0.033 0.000 1.317 410 D HN 0.359 nan 8.370 nan 0.000 0.759 411 S N 2.057 117.707 115.700 -0.082 0.000 3.477 411 S HA -0.295 4.229 4.470 0.091 0.000 0.357 411 S C 0.799 175.364 174.600 -0.057 0.000 1.083 411 S CA 1.944 60.098 58.200 -0.075 0.000 1.042 411 S CB -0.650 62.504 63.200 -0.078 0.000 0.911 411 S HN 0.624 nan 8.310 nan 0.000 0.490 412 Q N -0.467 119.299 119.800 -0.056 0.000 2.159 412 Q HA 0.387 4.781 4.340 0.091 0.000 0.217 412 Q C 0.792 176.764 176.000 -0.046 0.000 0.818 412 Q CA -0.249 55.528 55.803 -0.044 0.000 1.008 412 Q CB 0.572 29.287 28.738 -0.039 0.000 1.148 412 Q HN 0.573 nan 8.270 nan 0.000 0.491 413 N N -1.460 117.206 118.700 -0.056 0.000 1.938 413 N HA 0.123 4.917 4.740 0.091 0.000 0.225 413 N C 0.443 175.914 175.510 -0.065 0.000 1.400 413 N CA 0.844 53.859 53.050 -0.058 0.000 0.772 413 N CB 1.906 40.354 38.487 -0.066 0.000 1.124 413 N HN 0.239 nan 8.380 nan 0.000 0.513 414 G N 1.532 110.291 108.800 -0.068 0.000 3.597 414 G HA2 -0.271 3.743 3.960 0.091 0.000 0.256 414 G HA3 -0.271 3.743 3.960 0.091 0.000 0.256 414 G C -0.240 174.604 174.900 -0.093 0.000 1.792 414 G CA 0.209 45.265 45.100 -0.074 0.000 1.219 414 G HN 0.252 nan 8.290 nan 0.000 0.577 415 K N 1.075 121.414 120.400 -0.102 0.000 2.296 415 K HA 0.636 5.010 4.320 0.091 0.000 0.243 415 K C -0.114 176.401 176.600 -0.143 0.000 1.082 415 K CA -0.054 56.158 56.287 -0.125 0.000 0.929 415 K CB 0.402 32.830 32.500 -0.121 0.000 1.353 415 K HN 0.479 nan 8.250 nan 0.000 0.536 416 D N 1.009 121.308 120.400 -0.169 0.000 2.689 416 D HA -0.184 4.511 4.640 0.091 0.000 0.237 416 D C -0.820 175.369 176.300 -0.184 0.000 1.148 416 D CA 0.840 54.725 54.000 -0.193 0.000 0.656 416 D CB -1.446 39.243 40.800 -0.184 0.000 1.050 416 D HN 0.683 nan 8.370 nan 0.000 0.426 417 N N -2.305 116.287 118.700 -0.180 0.000 2.653 417 N HA 0.463 5.258 4.740 0.091 0.000 0.294 417 N C -2.546 172.859 175.510 -0.176 0.000 1.305 417 N CA -1.745 51.197 53.050 -0.180 0.000 0.827 417 N CB 2.035 40.432 38.487 -0.149 0.000 1.415 417 N HN -0.341 nan 8.380 nan 0.000 0.546 418 P HA -0.097 nan 4.420 nan 0.000 0.216 418 P C 1.198 178.459 177.300 -0.064 0.000 1.150 418 P CA 1.834 64.887 63.100 -0.078 0.000 0.843 418 P CB -0.023 31.708 31.700 0.052 0.000 0.787 419 T N -0.887 113.601 114.554 -0.110 0.000 2.708 419 T HA -0.157 4.247 4.350 0.091 0.000 0.266 419 T C 1.871 176.388 174.700 -0.305 0.000 1.037 419 T CA 2.357 64.337 62.100 -0.200 0.000 1.146 419 T CB -1.344 67.366 68.868 -0.265 0.000 0.865 419 T HN 0.342 nan 8.240 nan 0.000 0.435 420 T N 0.941 115.338 114.554 -0.261 0.000 2.821 420 T HA 0.085 4.490 4.350 0.091 0.000 0.267 420 T C 2.259 176.868 174.700 -0.151 0.000 1.046 420 T CA 1.070 63.032 62.100 -0.229 0.000 1.139 420 T CB -0.567 68.180 68.868 -0.202 0.000 0.871 420 T HN 0.325 nan 8.240 nan 0.000 0.454 421 A N 2.148 124.882 122.820 -0.143 0.000 1.877 421 A HA -0.037 4.337 4.320 0.091 0.000 0.216 421 A C 2.547 180.082 177.584 -0.082 0.000 1.186 421 A CA 1.701 53.662 52.037 -0.126 0.000 0.620 421 A CB -0.850 18.076 19.000 -0.123 0.000 0.822 421 A HN 0.526 nan 8.150 nan 0.000 0.443 422 R N -1.294 119.191 120.500 -0.025 0.000 2.083 422 R HA -0.224 4.170 4.340 0.091 0.000 0.237 422 R C 2.070 178.391 176.300 0.034 0.000 1.137 422 R CA 2.085 58.196 56.100 0.018 0.000 0.951 422 R CB -0.466 29.892 30.300 0.096 0.000 0.851 422 R HN 0.630 nan 8.270 nan 0.000 0.434 423 H N -0.257 118.732 119.070 -0.134 0.000 2.421 423 H HA 0.015 4.626 4.556 0.090 0.000 0.298 423 H C 1.797 177.018 175.328 -0.178 0.000 1.087 423 H CA 1.395 57.354 56.048 -0.148 0.000 1.330 423 H CB -0.238 29.448 29.762 -0.127 0.000 1.388 423 H HN 0.414 nan 8.280 nan 0.000 0.526 424 A N 0.238 123.024 122.820 -0.056 0.000 1.929 424 A HA -0.054 4.320 4.320 0.091 0.000 0.216 424 A C 2.312 179.759 177.584 -0.229 0.000 1.176 424 A CA 1.106 53.063 52.037 -0.133 0.000 0.628 424 A CB -0.619 18.294 19.000 -0.145 0.000 0.816 424 A HN 0.333 nan 8.150 nan 0.000 0.444 425 L N -0.461 120.600 121.223 -0.270 0.000 2.027 425 L HA -0.084 4.310 4.340 0.091 0.000 0.206 425 L C 2.517 179.004 176.870 -0.640 0.000 1.074 425 L CA 1.993 56.550 54.840 -0.472 0.000 0.745 425 L CB -0.428 41.392 42.059 -0.399 0.000 0.898 425 L HN 0.410 nan 8.230 nan 0.000 0.433 426 M N -1.526 117.832 119.600 -0.403 0.000 2.159 426 M HA -0.189 4.345 4.480 0.091 0.000 0.263 426 M C 2.507 178.644 176.300 -0.272 0.000 1.063 426 M CA 1.836 56.943 55.300 -0.323 0.000 1.110 426 M CB -0.627 31.820 32.600 -0.256 0.000 1.374 426 M HN 0.470 nan 8.290 nan 0.000 0.411 427 S N 0.967 116.516 115.700 -0.251 0.000 2.368 427 S HA -0.136 4.389 4.470 0.091 0.000 0.224 427 S C 1.814 176.322 174.600 -0.154 0.000 1.029 427 S CA 1.017 59.115 58.200 -0.171 0.000 0.988 427 S CB -0.231 62.888 63.200 -0.136 0.000 0.838 427 S HN 0.381 nan 8.310 nan 0.000 0.462 428 L N 1.856 122.903 121.223 -0.294 0.000 2.017 428 L HA -0.066 4.329 4.340 0.091 0.000 0.208 428 L C 2.198 178.722 176.870 -0.576 0.000 1.073 428 L CA 2.268 56.868 54.840 -0.400 0.000 0.745 428 L CB -1.168 40.590 42.059 -0.502 0.000 0.894 428 L HN 0.363 nan 8.230 nan 0.000 0.432 429 H N -1.344 117.299 119.070 -0.712 0.000 2.421 429 H HA -0.151 4.460 4.556 0.091 0.000 0.298 429 H C 2.206 177.441 175.328 -0.155 0.000 1.087 429 H CA 1.599 57.281 56.048 -0.611 0.000 1.330 429 H CB -0.678 28.848 29.762 -0.394 0.000 1.388 429 H HN 0.602 nan 8.280 nan 0.000 0.526 430 H N -0.044 118.973 119.070 -0.089 0.000 2.353 430 H HA -0.105 4.506 4.556 0.091 0.000 0.300 430 H C 1.853 177.219 175.328 0.063 0.000 1.090 430 H CA 1.579 57.591 56.048 -0.059 0.000 1.327 430 H CB -0.204 29.395 29.762 -0.272 0.000 1.383 430 H HN 0.279 nan 8.280 nan 0.000 0.508 431 C N 0.517 119.769 119.300 -0.080 0.000 2.429 431 C HA -0.158 4.356 4.460 0.091 0.000 0.277 431 C C 2.642 177.713 174.990 0.134 0.000 1.262 431 C CA 0.509 59.502 59.018 -0.042 0.000 1.733 431 C CB -1.495 26.266 27.740 0.034 0.000 2.010 431 C HN 0.705 nan 8.230 nan 0.000 0.483 432 W N 0.707 122.007 121.300 0.000 0.000 2.335 432 W HA -0.095 4.620 4.660 0.092 0.000 0.311 432 W C 2.390 178.893 176.519 -0.028 0.000 1.213 432 W CA 0.829 58.168 57.345 -0.009 0.000 1.274 432 W CB -1.739 27.712 29.460 -0.015 0.000 1.148 432 W HN 0.132 nan 8.180 nan 0.000 0.498 433 V N 0.673 120.728 119.914 0.234 0.000 2.255 433 V HA -0.322 3.853 4.120 0.091 0.000 0.247 433 V C 2.424 178.539 176.094 0.035 0.000 1.051 433 V CA 1.807 64.179 62.300 0.120 0.000 1.018 433 V CB -1.243 30.685 31.823 0.175 0.000 0.641 433 V HN 0.098 nan 8.190 nan 0.000 0.445 434 L N 0.188 121.411 121.223 -0.000 0.000 2.042 434 L HA -0.201 4.193 4.340 0.091 0.000 0.210 434 L C 2.452 179.286 176.870 -0.059 0.000 1.076 434 L CA 1.624 56.413 54.840 -0.085 0.000 0.749 434 L CB -0.710 41.273 42.059 -0.127 0.000 0.893 434 L HN 0.420 nan 8.230 nan 0.000 0.432 435 N N 0.135 118.839 118.700 0.007 0.000 2.309 435 N HA -0.099 4.696 4.740 0.091 0.000 0.182 435 N C 1.522 177.031 175.510 -0.002 0.000 1.018 435 N CA 1.290 54.349 53.050 0.015 0.000 0.876 435 N CB -0.093 38.428 38.487 0.056 0.000 0.972 435 N HN 0.276 nan 8.380 nan 0.000 0.434 436 A N -0.266 122.555 122.820 0.003 0.000 2.278 436 A HA 0.439 4.813 4.320 0.091 0.000 0.212 436 A C 1.413 178.987 177.584 -0.015 0.000 1.213 436 A CA 0.662 52.698 52.037 -0.002 0.000 0.840 436 A CB -0.285 18.725 19.000 0.017 0.000 0.866 436 A HN 0.298 nan 8.150 nan 0.000 0.489 437 G N -2.060 106.704 108.800 -0.060 0.000 2.159 437 G HA2 -0.035 3.979 3.960 0.091 0.000 0.227 437 G HA3 -0.035 3.979 3.960 0.091 0.000 0.227 437 G C 0.704 175.492 174.900 -0.187 0.000 0.986 437 G CA 0.204 45.246 45.100 -0.095 0.000 0.651 437 G HN 1.311 nan 8.290 nan 0.000 0.523 438 G N -1.171 107.520 108.800 -0.183 0.000 2.557 438 G HA2 0.643 4.657 3.960 0.091 0.000 0.292 438 G HA3 0.643 4.657 3.960 0.091 0.000 0.292 438 G C -0.498 174.132 174.900 -0.450 0.000 1.237 438 G CA -0.336 44.685 45.100 -0.132 0.000 0.978 438 G HN 0.482 nan 8.290 nan 0.000 0.498 439 H N -1.616 117.443 119.070 -0.020 0.000 3.037 439 H HA 0.338 4.948 4.556 0.091 0.000 0.355 439 H C -1.513 173.715 175.328 -0.167 0.000 1.263 439 H CA -0.416 55.628 56.048 -0.006 0.000 1.129 439 H CB 1.927 31.683 29.762 -0.011 0.000 1.861 439 H HN 0.332 nan 8.280 nan 0.000 0.546 440 F N 1.717 121.827 119.950 0.268 0.000 2.508 440 F HA 0.517 5.099 4.527 0.091 0.000 0.325 440 F C 0.610 176.482 175.800 0.120 0.000 1.090 440 F CA -0.753 57.371 58.000 0.206 0.000 0.945 440 F CB 1.528 40.662 39.000 0.224 0.000 1.156 440 F HN 0.321 nan 8.300 nan 0.000 0.463 441 I N -1.154 119.529 120.570 0.188 0.000 3.042 441 I HA 0.679 4.903 4.170 0.091 0.000 0.310 441 I C -1.110 175.120 176.117 0.189 0.000 1.117 441 I CA -1.162 60.204 61.300 0.111 0.000 1.003 441 I CB 2.092 40.075 38.000 -0.029 0.000 1.228 441 I HN 0.487 nan 8.210 nan 0.000 0.443 442 D N 1.544 122.049 120.400 0.174 0.000 2.511 442 D HA 0.187 4.881 4.640 0.091 0.000 0.276 442 D C 0.600 177.043 176.300 0.238 0.000 1.220 442 D CA -0.210 53.904 54.000 0.190 0.000 1.077 442 D CB 0.455 41.323 40.800 0.112 0.000 1.126 442 D HN 0.629 nan 8.370 nan 0.000 0.583 443 E N -0.956 119.325 120.200 0.135 0.000 2.209 443 E HA -0.102 4.302 4.350 0.091 0.000 0.196 443 E C 0.688 177.331 176.600 0.072 0.000 0.993 443 E CA 1.030 57.464 56.400 0.057 0.000 0.819 443 E CB -0.300 29.405 29.700 0.009 0.000 0.745 443 E HN 0.344 nan 8.360 nan 0.000 0.477 444 N N -0.392 118.357 118.700 0.082 0.000 2.276 444 N HA 0.111 4.906 4.740 0.091 0.000 0.212 444 N C 0.658 176.213 175.510 0.074 0.000 1.127 444 N CA 0.741 53.829 53.050 0.063 0.000 0.834 444 N CB 1.201 39.712 38.487 0.040 0.000 1.014 444 N HN 0.261 nan 8.380 nan 0.000 0.491 445 G N 0.341 109.214 108.800 0.121 0.000 2.184 445 G HA2 -0.283 3.731 3.960 0.091 0.000 0.264 445 G HA3 -0.283 3.731 3.960 0.091 0.000 0.264 445 G C 0.086 175.007 174.900 0.034 0.000 0.975 445 G CA 0.220 45.365 45.100 0.076 0.000 0.642 445 G HN 0.336 nan 8.290 nan 0.000 0.536 446 S N -0.043 115.686 115.700 0.049 0.000 2.548 446 S HA 0.451 4.975 4.470 0.091 0.000 0.277 446 S C 0.745 175.371 174.600 0.043 0.000 1.315 446 S CA -0.488 57.732 58.200 0.033 0.000 1.050 446 S CB 1.152 64.374 63.200 0.037 0.000 0.918 446 S HN 0.591 nan 8.310 nan 0.000 0.497 447 R N 2.874 123.388 120.500 0.024 0.000 2.442 447 R HA 0.237 4.632 4.340 0.091 0.000 0.291 447 R C -0.642 175.712 176.300 0.091 0.000 1.069 447 R CA -0.153 55.975 56.100 0.046 0.000 1.022 447 R CB 0.121 30.415 30.300 -0.010 0.000 0.976 447 R HN 0.559 nan 8.270 nan 0.000 0.443 448 L N 6.554 127.866 121.223 0.149 0.000 2.399 448 L HA 0.441 4.836 4.340 0.091 0.000 0.266 448 L C -1.566 175.401 176.870 0.162 0.000 1.114 448 L CA -2.045 52.883 54.840 0.147 0.000 0.804 448 L CB 1.053 43.216 42.059 0.174 0.000 1.146 448 L HN 0.636 nan 8.230 nan 0.000 0.451 449 P HA 0.139 nan 4.420 nan 0.000 0.276 449 P C -0.004 177.385 177.300 0.148 0.000 1.244 449 P CA -0.475 62.695 63.100 0.116 0.000 0.801 449 P CB 1.269 33.013 31.700 0.073 0.000 1.006 450 A N 2.525 125.436 122.820 0.153 0.000 1.940 450 A HA -0.090 4.284 4.320 0.091 0.000 0.219 450 A C 1.353 179.035 177.584 0.163 0.000 1.176 450 A CA 1.268 53.422 52.037 0.194 0.000 0.631 450 A CB -0.914 18.160 19.000 0.125 0.000 0.814 450 A HN 0.580 nan 8.150 nan 0.000 0.446 451 I N 1.556 122.174 120.570 0.080 0.000 2.621 451 I HA 0.221 4.445 4.170 0.091 0.000 0.276 451 I C -2.452 173.670 176.117 0.008 0.000 1.118 451 I CA -1.875 59.442 61.300 0.029 0.000 1.159 451 I CB 1.241 39.255 38.000 0.024 0.000 1.357 451 I HN 0.127 nan 8.210 nan 0.000 0.513 452 P HA 0.108 nan 4.420 nan 0.000 0.272 452 P C -0.426 176.862 177.300 -0.021 0.000 1.223 452 P CA -0.479 62.613 63.100 -0.014 0.000 0.784 452 P CB 0.901 32.582 31.700 -0.031 0.000 0.923 453 R N 1.670 122.165 120.500 -0.009 0.000 2.389 453 R HA 0.298 4.693 4.340 0.091 0.000 0.295 453 R C -0.186 176.105 176.300 -0.015 0.000 1.075 453 R CA -0.283 55.812 56.100 -0.009 0.000 1.005 453 R CB 0.225 30.524 30.300 -0.002 0.000 0.987 453 R HN 0.380 nan 8.270 nan 0.000 0.452 478 P HA 0.462 nan 4.420 nan 0.000 0.271 478 P C -0.414 176.707 177.300 -0.298 0.000 1.218 478 P CA -0.011 62.935 63.100 -0.256 0.000 0.780 478 P CB 1.194 32.694 31.700 -0.332 0.000 0.901 479 I N 1.592 121.922 120.570 -0.401 0.000 2.598 479 I HA -0.042 4.182 4.170 0.091 0.000 0.284 479 I C 1.115 177.007 176.117 -0.375 0.000 1.140 479 I CA 0.431 61.469 61.300 -0.437 0.000 1.420 479 I CB 0.002 37.530 38.000 -0.788 0.000 1.387 479 I HN 0.234 nan 8.210 nan 0.000 0.553 480 Q N 5.969 125.636 119.800 -0.223 0.000 2.377 480 Q HA 0.308 4.702 4.340 0.091 0.000 0.249 480 Q C -1.024 174.935 176.000 -0.068 0.000 1.005 480 Q CA -0.264 55.450 55.803 -0.148 0.000 0.912 480 Q CB 1.484 30.176 28.738 -0.077 0.000 1.223 480 Q HN 0.675 nan 8.270 nan 0.000 0.459 481 C N 3.746 123.001 119.300 -0.076 0.000 2.431 481 C HA 0.524 5.038 4.460 0.091 0.000 0.321 481 C C -0.957 174.066 174.990 0.054 0.000 1.202 481 C CA -0.322 58.722 59.018 0.044 0.000 1.398 481 C CB 1.177 28.978 27.740 0.102 0.000 2.047 481 C HN 0.983 nan 8.230 nan 0.000 0.465 482 E N 5.681 125.935 120.200 0.091 0.000 2.265 482 E HA 0.628 5.032 4.350 0.091 0.000 0.262 482 E C -1.499 175.175 176.600 0.125 0.000 0.889 482 E CA -0.459 56.037 56.400 0.159 0.000 0.789 482 E CB 1.094 30.845 29.700 0.085 0.000 1.221 482 E HN 0.759 nan 8.360 nan 0.000 0.414 483 I N 3.393 124.034 120.570 0.118 0.000 2.362 483 I HA 0.203 4.427 4.170 0.091 0.000 0.289 483 I C 0.309 176.388 176.117 -0.063 0.000 0.994 483 I CA -0.804 60.429 61.300 -0.112 0.000 1.158 483 I CB 1.870 39.727 38.000 -0.239 0.000 1.315 483 I HN 0.455 nan 8.210 nan 0.000 0.451 484 S N 7.026 122.717 115.700 -0.014 0.000 2.560 484 S HA 0.159 4.684 4.470 0.091 0.000 0.284 484 S C -1.558 173.067 174.600 0.041 0.000 1.327 484 S CA -0.783 57.435 58.200 0.030 0.000 1.055 484 S CB 0.859 64.077 63.200 0.030 0.000 0.868 484 S HN 0.380 nan 8.310 nan 0.000 0.506 485 P HA -0.033 nan 4.420 nan 0.000 0.220 485 P C 1.089 178.452 177.300 0.105 0.000 1.148 485 P CA 0.977 64.140 63.100 0.104 0.000 0.803 485 P CB 0.009 31.772 31.700 0.105 0.000 0.782 486 L N -1.812 119.460 121.223 0.081 0.000 2.362 486 L HA -0.117 4.278 4.340 0.091 0.000 0.219 486 L C 1.828 178.732 176.870 0.057 0.000 1.134 486 L CA 0.842 55.728 54.840 0.077 0.000 0.807 486 L CB -0.545 41.559 42.059 0.075 0.000 0.927 486 L HN 0.017 nan 8.230 nan 0.000 0.447 487 I N -2.182 118.401 120.570 0.022 0.000 2.947 487 I HA 0.055 4.279 4.170 0.091 0.000 0.263 487 I C 0.999 177.110 176.117 -0.009 0.000 1.130 487 I CA 0.716 62.004 61.300 -0.020 0.000 1.448 487 I CB -0.053 37.852 38.000 -0.157 0.000 1.222 487 I HN -0.015 nan 8.210 nan 0.000 0.453 488 S N -1.040 114.651 115.700 -0.015 0.000 2.677 488 S HA 0.316 4.840 4.470 0.091 0.000 0.283 488 S C 0.163 174.745 174.600 -0.030 0.000 1.159 488 S CA -0.534 57.619 58.200 -0.080 0.000 1.001 488 S CB 1.064 64.129 63.200 -0.225 0.000 1.032 488 S HN 0.206 nan 8.310 nan 0.000 0.487 489 Y N 4.579 124.800 120.300 -0.132 0.000 2.206 489 Y HA 0.368 4.973 4.550 0.091 0.000 0.292 489 Y C 1.413 177.280 175.900 -0.054 0.000 1.123 489 Y CA 1.822 59.898 58.100 -0.040 0.000 1.142 489 Y CB 0.197 38.633 38.460 -0.039 0.000 1.006 489 Y HN 0.745 nan 8.280 nan 0.000 0.518 490 A N -1.647 120.992 122.820 -0.300 0.000 2.573 490 A HA 0.561 4.936 4.320 0.091 0.000 0.269 490 A C 1.028 177.887 177.584 -1.208 0.000 0.901 490 A CA 0.319 52.090 52.037 -0.443 0.000 1.066 490 A CB -0.473 18.520 19.000 -0.013 0.000 1.221 490 A HN 0.810 nan 8.150 nan 0.000 0.483 491 G N 0.173 107.657 108.800 -2.193 0.000 2.213 491 G HA2 -0.200 3.815 3.960 0.091 0.000 0.226 491 G HA3 -0.200 3.815 3.960 0.091 0.000 0.226 491 G C 0.149 174.610 174.900 -0.732 0.000 0.992 491 G CA 0.222 44.152 45.100 -1.950 0.000 0.632 491 G HN 0.992 nan 8.290 nan 0.000 0.511 492 E N 1.148 121.059 120.200 -0.483 0.000 2.345 492 E HA 0.495 4.899 4.350 0.091 0.000 0.259 492 E C 1.164 177.684 176.600 -0.133 0.000 1.117 492 E CA 0.310 56.582 56.400 -0.213 0.000 0.913 492 E CB 0.654 30.287 29.700 -0.112 0.000 1.057 492 E HN 1.688 nan 8.360 nan 0.000 0.432 493 G N 1.314 110.089 108.800 -0.043 0.000 2.153 493 G HA2 -0.260 3.754 3.960 0.091 0.000 0.252 493 G HA3 -0.260 3.754 3.960 0.091 0.000 0.252 493 G C 0.541 175.507 174.900 0.110 0.000 0.994 493 G CA 0.583 45.701 45.100 0.030 0.000 0.698 493 G HN 0.448 nan 8.290 nan 0.000 0.521 494 L N -0.881 120.387 121.223 0.075 0.000 2.590 494 L HA 0.260 4.654 4.340 0.091 0.000 0.227 494 L C 2.387 179.358 176.870 0.168 0.000 1.099 494 L CA 0.568 55.512 54.840 0.174 0.000 0.872 494 L CB 0.033 42.126 42.059 0.057 0.000 1.088 494 L HN 0.164 nan 8.230 nan 0.000 0.479 495 E N 0.660 120.903 120.200 0.071 0.000 2.085 495 E HA -0.223 4.181 4.350 0.091 0.000 0.194 495 E C 2.241 178.848 176.600 0.012 0.000 0.994 495 E CA 1.777 58.197 56.400 0.034 0.000 0.801 495 E CB -0.158 29.543 29.700 0.002 0.000 0.743 495 E HN 0.434 nan 8.360 nan 0.000 0.453 496 S N -0.800 114.867 115.700 -0.054 0.000 2.507 496 S HA -0.118 4.406 4.470 0.091 0.000 0.235 496 S C 1.501 175.955 174.600 -0.242 0.000 0.988 496 S CA 0.646 58.742 58.200 -0.175 0.000 0.944 496 S CB -0.286 62.743 63.200 -0.284 0.000 0.762 496 S HN 0.305 nan 8.310 nan 0.000 0.526 497 Y N 0.810 121.119 120.300 0.016 0.000 2.500 497 Y HA 0.270 4.875 4.550 0.092 0.000 0.284 497 Y C 2.334 178.304 175.900 0.117 0.000 1.118 497 Y CA 0.457 58.578 58.100 0.035 0.000 1.241 497 Y CB 0.521 38.970 38.460 -0.019 0.000 1.171 497 Y HN 0.352 nan 8.280 nan 0.000 0.540 498 V N -3.699 116.368 119.914 0.255 0.000 3.451 498 V HA 0.578 4.752 4.120 0.091 0.000 0.288 498 V C 0.762 176.958 176.094 0.170 0.000 1.502 498 V CA -0.262 62.215 62.300 0.296 0.000 1.026 498 V CB -0.539 31.401 31.823 0.196 0.000 0.840 498 V HN 0.057 nan 8.190 nan 0.000 0.437 499 A N 1.637 124.513 122.820 0.092 0.000 2.545 499 A HA 0.319 4.693 4.320 0.091 0.000 0.253 499 A C 0.959 178.571 177.584 0.048 0.000 1.074 499 A CA 1.049 53.116 52.037 0.049 0.000 0.760 499 A CB -0.732 18.283 19.000 0.025 0.000 1.005 499 A HN 0.759 nan 8.150 nan 0.000 0.506 500 D N 0.154 120.595 120.400 0.068 0.000 3.046 500 D HA -0.135 4.559 4.640 0.091 0.000 0.210 500 D C 0.179 176.492 176.300 0.022 0.000 1.124 500 D CA 1.921 55.965 54.000 0.074 0.000 0.986 500 D CB -1.039 39.777 40.800 0.027 0.000 1.118 500 D HN 0.796 nan 8.370 nan 0.000 0.416 501 K N 0.315 120.707 120.400 -0.013 0.000 2.168 501 K HA 0.560 4.934 4.320 0.091 0.000 0.239 501 K C 0.268 176.646 176.600 -0.369 0.000 0.999 501 K CA -0.464 55.673 56.287 -0.249 0.000 0.900 501 K CB 1.509 33.784 32.500 -0.375 0.000 1.111 501 K HN -0.028 nan 8.250 nan 0.000 0.452 502 E N 0.986 120.779 120.200 -0.678 0.000 2.293 502 E HA 0.397 4.802 4.350 0.091 0.000 0.270 502 E C -1.315 174.719 176.600 -0.945 0.000 0.879 502 E CA -0.621 55.449 56.400 -0.551 0.000 0.756 502 E CB 1.537 31.045 29.700 -0.319 0.000 1.208 502 E HN 0.235 nan 8.360 nan 0.000 0.428 503 F N 0.106 119.846 119.950 -0.350 0.000 2.563 503 F HA 0.358 4.940 4.527 0.091 0.000 0.316 503 F C -0.149 175.520 175.800 -0.219 0.000 1.076 503 F CA -0.922 56.885 58.000 -0.321 0.000 0.921 503 F CB 1.428 40.225 39.000 -0.338 0.000 1.209 503 F HN 0.404 nan 8.300 nan 0.000 0.462 504 H N 0.896 120.118 119.070 0.254 0.000 2.594 504 H HA 0.612 5.222 4.556 0.090 0.000 0.304 504 H C -0.052 175.443 175.328 0.278 0.000 1.068 504 H CA -0.633 55.552 56.048 0.229 0.000 1.308 504 H CB 0.976 30.824 29.762 0.143 0.000 1.409 504 H HN 0.798 nan 8.280 nan 0.000 0.460 505 A N 4.824 127.894 122.820 0.418 0.000 2.386 505 A HA 0.318 4.692 4.320 0.091 0.000 0.248 505 A C -2.090 175.613 177.584 0.198 0.000 1.082 505 A CA -1.386 50.842 52.037 0.319 0.000 0.789 505 A CB -0.117 19.011 19.000 0.214 0.000 1.025 505 A HN 0.515 nan 8.150 nan 0.000 0.490 506 P HA 0.245 nan 4.420 nan 0.000 0.276 506 P C -0.818 176.581 177.300 0.164 0.000 1.235 506 P CA -0.053 63.120 63.100 0.121 0.000 0.772 506 P CB 0.516 32.259 31.700 0.071 0.000 0.871 507 L N 5.133 126.465 121.223 0.182 0.000 2.296 507 L HA 0.537 4.931 4.340 0.091 0.000 0.286 507 L C -0.765 176.145 176.870 0.067 0.000 1.023 507 L CA -0.651 54.267 54.840 0.131 0.000 0.812 507 L CB 0.615 42.762 42.059 0.147 0.000 1.223 507 L HN 0.334 nan 8.230 nan 0.000 0.421 508 I N 5.812 126.407 120.570 0.042 0.000 2.545 508 I HA 0.431 4.655 4.170 0.091 0.000 0.292 508 I C -0.686 175.380 176.117 -0.085 0.000 1.040 508 I CA -0.599 60.723 61.300 0.038 0.000 1.068 508 I CB 2.524 40.611 38.000 0.146 0.000 1.251 508 I HN 0.478 nan 8.210 nan 0.000 0.424 509 I N 5.432 125.924 120.570 -0.131 0.000 2.468 509 I HA 0.326 4.550 4.170 0.091 0.000 0.285 509 I C -1.149 174.853 176.117 -0.192 0.000 1.039 509 I CA -0.410 60.724 61.300 -0.276 0.000 1.074 509 I CB 1.551 39.319 38.000 -0.387 0.000 1.228 509 I HN 0.604 nan 8.210 nan 0.000 0.436 510 D N 3.126 123.433 120.400 -0.155 0.000 2.904 510 D HA 0.268 4.962 4.640 0.091 0.000 0.290 510 D C 0.411 176.707 176.300 -0.007 0.000 1.180 510 D CA -0.534 53.447 54.000 -0.032 0.000 1.065 510 D CB 0.489 41.339 40.800 0.083 0.000 1.386 510 D HN 0.264 nan 8.370 nan 0.000 0.599 511 E N -0.633 119.603 120.200 0.060 0.000 2.338 511 E HA -0.004 4.400 4.350 0.091 0.000 0.197 511 E C 0.682 177.349 176.600 0.110 0.000 1.007 511 E CA 0.816 57.264 56.400 0.081 0.000 0.849 511 E CB -0.391 29.361 29.700 0.087 0.000 0.774 511 E HN 0.293 nan 8.360 nan 0.000 0.506 512 N N 0.245 119.041 118.700 0.160 0.000 2.280 512 N HA 0.182 4.977 4.740 0.091 0.000 0.192 512 N C 0.564 176.207 175.510 0.221 0.000 1.109 512 N CA 0.838 54.015 53.050 0.213 0.000 0.855 512 N CB 1.230 39.868 38.487 0.252 0.000 0.974 512 N HN 0.216 nan 8.380 nan 0.000 0.482 513 G N -0.246 108.579 108.800 0.042 0.000 2.342 513 G HA2 -0.158 3.856 3.960 0.091 0.000 0.220 513 G HA3 -0.158 3.856 3.960 0.091 0.000 0.220 513 G C -1.351 173.229 174.900 -0.534 0.000 1.243 513 G CA -0.721 44.320 45.100 -0.098 0.000 1.083 513 G HN -0.036 nan 8.290 nan 0.000 0.500 514 V N 2.314 121.992 119.914 -0.394 0.000 2.394 514 V HA 0.662 4.836 4.120 0.091 0.000 0.282 514 V C -0.467 175.387 176.094 -0.400 0.000 1.031 514 V CA -0.620 61.455 62.300 -0.376 0.000 0.881 514 V CB 1.341 33.150 31.823 -0.025 0.000 0.982 514 V HN 0.762 nan 8.190 nan 0.000 0.451 515 H N 3.066 122.165 119.070 0.049 0.000 2.689 515 H HA 0.468 5.079 4.556 0.091 0.000 0.346 515 H C -0.761 174.621 175.328 0.089 0.000 1.037 515 H CA -0.714 55.378 56.048 0.073 0.000 1.234 515 H CB 1.799 31.593 29.762 0.053 0.000 1.572 515 H HN 0.648 nan 8.280 nan 0.000 0.524 516 E N 4.013 124.354 120.200 0.235 0.000 2.055 516 E HA 0.255 4.659 4.350 0.091 0.000 0.274 516 E C 0.409 177.117 176.600 0.180 0.000 0.949 516 E CA -0.395 56.138 56.400 0.221 0.000 0.775 516 E CB 1.617 31.480 29.700 0.271 0.000 1.097 516 E HN 0.367 nan 8.360 nan 0.000 0.404 517 L N 0.000 121.315 121.223 0.153 0.000 2.949 517 L HA 0.000 4.394 4.340 0.091 0.000 0.249 517 L CA 0.000 54.904 54.840 0.107 0.000 0.813 517 L CB 0.000 42.111 42.059 0.086 0.000 0.961 517 L HN 0.000 nan 8.230 nan 0.000 0.502